3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide

C26H27ClN2O4S — CID 4048482

IUPAC3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide
SMILESCCCC(=O)Nc1cc(C(=O)NCCc2ccc(C)cc2)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-3-4-25(30)29-23-17-20(26(31)28-16-15-19-7-5-18(2)6-8-19)9-14-24(23)34(32,33)22-12-10-21(27)11-13-22/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyUSCSULKCIYCPNZ-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.19
Rot. Bonds9

About 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide

3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide (PubChem CID 4048482) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide
PubChem CID4048482
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide
SMILESCCCC(=O)Nc1cc(C(=O)NCCc2ccc(C)cc2)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-3-4-25(30)29-23-17-20(26(31)28-16-15-19-7-5-18(2)6-8-19)9-14-24(23)34(32,33)22-12-10-21(27)11-13-22/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyUSCSULKCIYCPNZ-UHFFFAOYSA-N
XLogP5.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylbenzamide
CID 3451187
3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
CID 4576996
4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 22305239
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-[2-(4-chlorophenyl)ethyl]-5-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 53124526
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
N-[2-(4-chlorophenyl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 2468773
2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenyl]sulfonylphenyl]acetic acid
CID 59644684
N-[2-(4-chlorophenyl)ethyl]-3-(propylsulfamoyl)benzamide
CID 109061886
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 57430116

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide (CID 4048482) is 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide is CCCC(=O)Nc1cc(C(=O)NCCc2ccc(C)cc2)ccc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide?
The InChIKey is USCSULKCIYCPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-3-4-25(30)29-23-17-20(26(31)28-16-15-19-7-5-18(2)6-8-19)9-14-24(23)34(32,33)22-12-10-21(27)11-13-22/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide?
3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 499.03 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 4048482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).