4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide

C29H29N3O5S2 — CID 126182412

IUPAC4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C29H29N3O5S2/c1-21-7-6-10-26(19-21)31-39(36,37)28-17-13-25(14-18-28)30-29(33)23-11-15-27(16-12-23)32(38(3,34)35)20-24-9-5-4-8-22(24)2/h4-19,31H,20H2,1-3H3,(H,30,33)
InChIKeyIGKXKGXKDLDYHS-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.32
Rot. Bonds9

About 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 126182412) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID126182412
Molecular FormulaC29H29N3O5S2
Molecular Weight563.70 g/mol
Exact Mass563.15
IUPAC Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C29H29N3O5S2/c1-21-7-6-10-26(19-21)31-39(36,37)28-17-13-25(14-18-28)30-29(33)23-11-15-27(16-12-23)32(38(3,34)35)20-24-9-5-4-8-22(24)2/h4-19,31H,20H2,1-3H3,(H,30,33)
InChIKeyIGKXKGXKDLDYHS-UHFFFAOYSA-N
XLogP5.32
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126172617
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882178
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945
N-(2,5-dimethylphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117559
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 18891060
4-[benzenesulfonyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43879853
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzamide
CID 99941660
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43881768

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide (CID 126182412) is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)cc2)c1.
What is the InChIKey of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is IGKXKGXKDLDYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-21-7-6-10-26(19-21)31-39(36,37)28-17-13-25(14-18-28)30-29(33)23-11-15-27(16-12-23)32(38(3,34)35)20-24-9-5-4-8-22(24)2/h4-19,31H,20H2,1-3H3,(H,30,33).
What are the key properties of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 563.70 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 126182412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).