4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide

C28H26ClN3O5S2 — CID 43880944

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C28H26ClN3O5S2/c1-20-4-3-5-25(18-20)31-39(36,37)27-16-12-24(13-17-27)30-28(33)22-8-14-26(15-9-22)32(38(2,34)35)19-21-6-10-23(29)11-7-21/h3-18,31H,19H2,1-2H3,(H,30,33)
InChIKeyCGFPTAZTHUGPCB-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.67
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 43880944) has the molecular formula C28H26ClN3O5S2 and a molecular weight of 584.12 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID43880944
Molecular FormulaC28H26ClN3O5S2
Molecular Weight584.12 g/mol
Exact Mass583.10
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C28H26ClN3O5S2/c1-20-4-3-5-25(18-20)31-39(36,37)27-16-12-24(13-17-27)30-28(33)22-8-14-26(15-9-22)32(38(2,34)35)19-21-6-10-23(29)11-7-21/h3-18,31H,19H2,1-2H3,(H,30,33)
InChIKeyCGFPTAZTHUGPCB-UHFFFAOYSA-N
XLogP5.67
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43881768
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 126182412
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126172617
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 1296028
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 18891060
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882178
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide (CID 43880944) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is CGFPTAZTHUGPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5S2/c1-20-4-3-5-25(18-20)31-39(36,37)27-16-12-24(13-17-27)30-28(33)22-8-14-26(15-9-22)32(38(2,34)35)19-21-6-10-23(29)11-7-21/h3-18,31H,19H2,1-2H3,(H,30,33).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 584.12 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43880944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).