2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide

C28H33N3O4S — CID 126118795

IUPAC2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C28H33N3O4S/c1-19(2)17-29-28(33)25-8-6-7-9-26(25)30-27(32)23-13-11-22(12-14-23)18-31(36(5,34)35)24-15-10-20(3)21(4)16-24/h6-16,19H,17-18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyDHUAAWDRLXLGGA-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.91
Rot. Bonds9

About 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide

2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 126118795) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID126118795
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C28H33N3O4S/c1-19(2)17-29-28(33)25-8-6-7-9-26(25)30-27(32)23-13-11-22(12-14-23)18-31(36(5,34)35)24-15-10-20(3)21(4)16-24/h6-16,19H,17-18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyDHUAAWDRLXLGGA-UHFFFAOYSA-N
XLogP4.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 1316910
2-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 4143005
N-[2-(difluoromethoxy)phenyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 66715019
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
2-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-propylbenzamide
CID 126328223
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 92664179
N-(2,6-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 2206398
2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide
CID 19062210
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
2-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126118513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide (CID 126118795) is 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide is Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is DHUAAWDRLXLGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-19(2)17-29-28(33)25-8-6-7-9-26(25)30-27(32)23-13-11-22(12-14-23)18-31(36(5,34)35)24-15-10-20(3)21(4)16-24/h6-16,19H,17-18H2,1-5H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide?
2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 507.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 126118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).