4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide

C29H29N3O5S2 — CID 43880749

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C29H29N3O5S2/c1-21-8-7-9-22(2)28(21)31-39(36,37)27-18-14-25(15-19-27)30-29(33)24-12-16-26(17-13-24)32(38(3,34)35)20-23-10-5-4-6-11-23/h4-19,31H,20H2,1-3H3,(H,30,33)
InChIKeyJZLUARCPBNYNSM-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.32
Rot. Bonds9

About 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 43880749) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID43880749
Molecular FormulaC29H29N3O5S2
Molecular Weight563.70 g/mol
Exact Mass563.15
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C29H29N3O5S2/c1-21-8-7-9-22(2)28(21)31-39(36,37)27-18-14-25(15-19-27)30-29(33)24-12-16-26(17-13-24)32(38(3,34)35)20-23-10-5-4-6-11-23/h4-19,31H,20H2,1-3H3,(H,30,33)
InChIKeyJZLUARCPBNYNSM-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

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 126182412
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126172617
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 55865615
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43881768
N-[4-(diethylsulfamoyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1295864
4-[benzyl(methylsulfonyl)amino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589827
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 2420389

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide (CID 43880749) is 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is JZLUARCPBNYNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-21-8-7-9-22(2)28(21)31-39(36,37)27-18-14-25(15-19-27)30-29(33)24-12-16-26(17-13-24)32(38(3,34)35)20-23-10-5-4-6-11-23/h4-19,31H,20H2,1-3H3,(H,30,33).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)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-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43880749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).