N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide

C26H30ClNO2S — CID 140513716

IUPACN-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide
SMILESCc1cccc(CCS(=O)(=O)NC(C)C(Cc2ccccc2)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H30ClNO2S/c1-19-8-7-11-23(20(19)2)16-17-31(29,30)28-21(3)26(18-22-9-5-4-6-10-22)24-12-14-25(27)15-13-24/h4-15,21,26,28H,16-18H2,1-3H3
InChIKeyWEYYQQHHHRAXCX-UHFFFAOYSA-N
MW456.05 g/mol
LogP5.83
Rot. Bonds9

About N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide

N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide (PubChem CID 140513716) has the molecular formula C26H30ClNO2S and a molecular weight of 456.05 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide
PubChem CID140513716
Molecular FormulaC26H30ClNO2S
Molecular Weight456.05 g/mol
Exact Mass455.17
IUPAC NameN-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide
SMILESCc1cccc(CCS(=O)(=O)NC(C)C(Cc2ccccc2)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H30ClNO2S/c1-19-8-7-11-23(20(19)2)16-17-31(29,30)28-21(3)26(18-22-9-5-4-6-10-22)24-12-14-25(27)15-13-24/h4-15,21,26,28H,16-18H2,1-3H3
InChIKeyWEYYQQHHHRAXCX-UHFFFAOYSA-N
XLogP5.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropane-2-sulfonamide
CID 11394870
2-(4-chlorophenyl)-N-[2-(methylsulfamoyl)ethyl]-3-phenylpropanamide
CID 110354795
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]methanesulfonamide
CID 2228868
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2-ethyl-6-methylphenyl)-3-phenylpropanamide
CID 41374333
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
2-(4-chlorophenyl)-3-phenyl-N-(3-propylphenyl)sulfonylpropanamide
CID 166322960

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide?
The IUPAC name of N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide (CID 140513716) is N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide is Cc1cccc(CCS(=O)(=O)NC(C)C(Cc2ccccc2)c2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide?
The InChIKey is WEYYQQHHHRAXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO2S/c1-19-8-7-11-23(20(19)2)16-17-31(29,30)28-21(3)26(18-22-9-5-4-6-10-22)24-12-14-25(27)15-13-24/h4-15,21,26,28H,16-18H2,1-3H3.
What are the key properties of N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide?
N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide has a molecular weight of 456.05 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide is sourced from PubChem (CID 140513716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).