3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide

C25H25ClN2O4S — CID 4576996

IUPAC3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
SMILESCCCC(=O)Nc1cc(C(=O)NCc2ccccc2Cl)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-3-6-24(29)28-22-15-18(25(30)27-16-19-7-4-5-8-21(19)26)11-14-23(22)33(31,32)20-12-9-17(2)10-13-20/h4-5,7-15H,3,6,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyUKBZGTXNZBHIQG-UHFFFAOYSA-N
MW485.01 g/mol
LogP5.15
Rot. Bonds8

About 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide

3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide (PubChem CID 4576996) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
PubChem CID4576996
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
SMILESCCCC(=O)Nc1cc(C(=O)NCc2ccccc2Cl)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-3-6-24(29)28-22-15-18(25(30)27-16-19-7-4-5-8-21(19)26)11-14-23(22)33(31,32)20-12-9-17(2)10-13-20/h4-5,7-15H,3,6,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyUKBZGTXNZBHIQG-UHFFFAOYSA-N
XLogP5.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide
CID 4048482
4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
N-[(2-chlorophenyl)methyl]-4-(propylsulfamoyl)benzamide
CID 109057991
N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide
CID 50842425
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42009211
N-[(2-chlorophenyl)methyl]-4-methoxy-3-sulfamoylbenzamide
CID 36861804
N-[(2-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639574
N-[(2-chlorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-oxo-1H-quinoline-7-carboxamide
CID 54720180
3-[[2-(2-chlorophenyl)acetyl]amino]-N,4-dimethylbenzamide
CID 39132668
N-[(2-chlorophenyl)methyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 5127187
4-chloro-N-[2-(2-ethylanilino)-2-oxoethyl]-3-methylsulfonylbenzamide
CID 26678437
3-acetamido-N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylbenzamide
CID 3451187

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide (CID 4576996) is 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide is CCCC(=O)Nc1cc(C(=O)NCc2ccccc2Cl)ccc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
The InChIKey is UKBZGTXNZBHIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-3-6-24(29)28-22-15-18(25(30)27-16-19-7-4-5-8-21(19)26)11-14-23(22)33(31,32)20-12-9-17(2)10-13-20/h4-5,7-15H,3,6,16H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide?
3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide has a molecular weight of 485.01 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 4576996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).