3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

C27H23ClN2O3S2 — CID 28567614

IUPAC3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)cc2Cl)cc1
InChIInChI=1S/C27H23ClN2O3S2/c1-19-7-14-24(15-8-19)35(32,33)30-26-16-11-21(17-25(26)28)27(31)29-22-12-9-20(10-13-22)18-34-23-5-3-2-4-6-23/h2-17,30H,18H2,1H3,(H,29,31)
InChIKeyMCFXFSWYGYZJQW-UHFFFAOYSA-N
MW523.08 g/mol
LogP6.99
Rot. Bonds8

About 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 28567614) has the molecular formula C27H23ClN2O3S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID28567614
Molecular FormulaC27H23ClN2O3S2
Molecular Weight523.08 g/mol
Exact Mass522.08
IUPAC Name3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)cc2Cl)cc1
InChIInChI=1S/C27H23ClN2O3S2/c1-19-7-14-24(15-8-19)35(32,33)30-26-16-11-21(17-25(26)28)27(31)29-22-12-9-20(10-13-22)18-34-23-5-3-2-4-6-23/h2-17,30H,18H2,1H3,(H,29,31)
InChIKeyMCFXFSWYGYZJQW-UHFFFAOYSA-N
XLogP6.99
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonamido)-3-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 30396065
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99954541
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414840
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126415995
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43909240
3-chloro-4-(methanesulfonamido)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 99949514
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 28635441
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 43907992
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)benzamide
CID 30377748
3-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43909558
4-(benzenesulfonamido)-3-chloro-N-(2,4-dimethylphenyl)benzamide
CID 46770830
methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 46770674

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (CID 28567614) is 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CSc4ccccc4)cc3)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is MCFXFSWYGYZJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3S2/c1-19-7-14-24(15-8-19)35(32,33)30-26-16-11-21(17-25(26)28)27(31)29-22-12-9-20(10-13-22)18-34-23-5-3-2-4-6-23/h2-17,30H,18H2,1H3,(H,29,31).
What are the key properties of 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 523.08 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 28567614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).