KVT

~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

Created:2019-07-01
Last modified:  2019-08-21

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count60
Aromatic Bond Count6
2D diagram of KVT
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Chemical Component Summary

Name~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
FormulaC20 H28 N4 O5 S
Molecular Weight436.525
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C
Canonical SMILESCACTVS3.385 Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C
InChIInChI1.03 InChI=1S/C20H28N4O5S/c1-14-8-9-15(12-16(14)30(28,29)23-10-6-4-5-7-11-23)21-17(25)13-24-18(26)20(2,3)22-19(24)27/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyInChI1.03 ZHCSIBLDPZYQBH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 3573716
ChEMBL CHEMBL2138220