4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide

C29H27ClN2O3S2 — CID 126417075

IUPAC4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)cc1C
InChIInChI=1S/C29H27ClN2O3S2/c1-19-9-12-24(16-20(19)2)32-37(34,35)28-17-23(11-13-26(28)30)29(33)31-27-14-10-22(15-21(27)3)18-36-25-7-5-4-6-8-25/h4-17,32H,18H2,1-3H3,(H,31,33)
InChIKeyZSOADKONUCSTNX-UHFFFAOYSA-N
MW551.13 g/mol
LogP7.61
Rot. Bonds8

About 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide

4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 126417075) has the molecular formula C29H27ClN2O3S2 and a molecular weight of 551.13 g/mol. Its IUPAC name is 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID126417075
Molecular FormulaC29H27ClN2O3S2
Molecular Weight551.13 g/mol
Exact Mass550.12
IUPAC Name4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)cc1C
InChIInChI=1S/C29H27ClN2O3S2/c1-19-9-12-24(16-20(19)2)32-37(34,35)28-17-23(11-13-26(28)30)29(33)31-27-14-10-22(15-21(27)3)18-36-25-7-5-4-6-8-25/h4-17,32H,18H2,1-3H3,(H,31,33)
InChIKeyZSOADKONUCSTNX-UHFFFAOYSA-N
XLogP7.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(methanesulfonamido)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 99949514
4-(benzenesulfonamido)-3-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 30396065
4-(benzenesulfonamido)-2-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28564551
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-(2-ethylsulfanylphenyl)benzamide
CID 30379122
4-chloro-N-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 3525089
4-chloro-N-(2,4-dimethylphenyl)-3-(phenylsulfamoyl)benzamide
CID 4655092
N-(2-chlorophenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 1241946
4-chloro-N-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126388299
N-(4-butylphenyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126416752
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 4217284
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[(1R)-1-phenylpropyl]benzamide
CID 94012391
4-chloro-N-(3-chloro-4-methylphenyl)-3-(phenylsulfamoyl)benzamide
CID 3951767

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide (CID 126417075) is 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)cc1C.
What is the InChIKey of 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is ZSOADKONUCSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3S2/c1-19-9-12-24(16-20(19)2)32-37(34,35)28-17-23(11-13-26(28)30)29(33)31-27-14-10-22(15-21(27)3)18-36-25-7-5-4-6-8-25/h4-17,32H,18H2,1-3H3,(H,31,33).
What are the key properties of 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 551.13 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 126417075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).