4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide

C26H29ClN2O3S — CID 43905761

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H29ClN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)22-11-15-24(16-12-22)29(33(3,31)32)18-20-9-13-23(27)14-10-20/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)
InChIKeyHAGSLHUITIYGCN-UHFFFAOYSA-N
MW485.05 g/mol
LogP5.82
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide (PubChem CID 43905761) has the molecular formula C26H29ClN2O3S and a molecular weight of 485.05 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
PubChem CID43905761
Molecular FormulaC26H29ClN2O3S
Molecular Weight485.05 g/mol
Exact Mass484.16
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H29ClN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)22-11-15-24(16-12-22)29(33(3,31)32)18-20-9-13-23(27)14-10-20/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)
InChIKeyHAGSLHUITIYGCN-UHFFFAOYSA-N
XLogP5.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 43907434
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 94020257
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94016022
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
N-[(1S)-1-(4-methylphenyl)propyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92680361
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide (CID 43905761) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide is CC(C)CC(NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide?
The InChIKey is HAGSLHUITIYGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)22-11-15-24(16-12-22)29(33(3,31)32)18-20-9-13-23(27)14-10-20/h4-16,19,25H,17-18H2,1-3H3,(H,28,30).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide has a molecular weight of 485.05 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide is sourced from PubChem (CID 43905761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).