N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide

C24H23ClN2O3S — CID 69330564

IUPACN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-17(27-31(28,29)23-12-10-22(30-2)11-13-23)24(15-18-6-8-21(25)9-7-18)20-5-3-4-19(14-20)16-26/h3-14,17,24,27H,15H2,1-2H3
InChIKeyKIODNGPLFQKXKJ-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.91
Rot. Bonds8

About N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 69330564) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID69330564
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-17(27-31(28,29)23-12-10-22(30-2)11-13-23)24(15-18-6-8-21(25)9-7-18)20-5-3-4-19(14-20)16-26/h3-14,17,24,27H,15H2,1-2H3
InChIKeyKIODNGPLFQKXKJ-UHFFFAOYSA-N
XLogP4.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 58875190
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile
CID 143020370
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
CID 129391340
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide (CID 69330564) is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is KIODNGPLFQKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-17(27-31(28,29)23-12-10-22(30-2)11-13-23)24(15-18-6-8-21(25)9-7-18)20-5-3-4-19(14-20)16-26/h3-14,17,24,27H,15H2,1-2H3.
What are the key properties of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide?
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 69330564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).