4BV

N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide

Created: 2015-02-25
Last modified:  2015-06-24

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count17
2D diagram of 4BV
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Chemical Component Summary

NameN-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
Systematic Name (OpenEye OEToolkits)N-[1,3-dimethyl-2-oxidanylidene-6-[3-[[(3S)-oxolan-3-yl]methoxy]phenoxy]benzimidazol-5-yl]-1-methyl-imidazole-4-sulfonamide
FormulaC24 H27 N5 O6 S
Molecular Weight513.566
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ncn(c1)C)Nc4cc5c(cc4Oc3cc(OCC2CCOC2)ccc3)N(C(=O)N5C)C
SMILESCACTVS3.385Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[CH]5CCOC5)c4
SMILESOpenEye OEToolkits1.9.2Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC5CCOC5)N(C(=O)N3C)C
Canonical SMILESCACTVS3.385 Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[C@H]5CCOC5)c4
Canonical SMILESOpenEye OEToolkits1.9.2 Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OC[C@H]5CCOC5)N(C(=O)N3C)C
InChIInChI1.03 InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3/t16-/m0/s1
InChIKeyInChI1.03 XUYARXQUNNANMN-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 91808038