B4D

(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

Created:	2009-08-06
Last modified:	2011-06-04

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1 entries where B4D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	6

2D diagram of B4D

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Chemical Component Summary
Name	(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Systematic Name (OpenEye OEToolkits)	(3S)-6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide
Formula	C₁₁ H₁₄ Cl N₃ O₄ S₃
Molecular Weight	383.895
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC/C=C)N
SMILES	CACTVS	3.352	N[S](=O)(=O)c1cc2c(N[CH](CSCC=C)N[S]2(=O)=O)cc1Cl
SMILES	OpenEye OEToolkits	1.7.0	C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
Canonical SMILES	CACTVS	3.352	N[S](=O)(=O)c1cc2c(N[C@H](CSCC=C)N[S]2(=O)=O)cc1Cl
Canonical SMILES	OpenEye OEToolkits	1.7.0	C=CCSC[C@H]1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1
InChIKey	InChI	1.03	VGLGVJVUHYTIIU-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	38988913

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