N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide

C24H23ClN2O2S — CID 44574096

IUPACN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide
SMILESCC(NS(=O)(=O)Cc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C24H23ClN2O2S/c1-18(27-30(28,29)17-20-6-3-2-4-7-20)24(15-19-10-12-23(25)13-11-19)22-9-5-8-21(14-22)16-26/h2-14,18,24,27H,15,17H2,1H3
InChIKeyJVWCWIHXINYHOA-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.05
Rot. Bonds8

About N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide (PubChem CID 44574096) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide
PubChem CID44574096
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide
SMILESCC(NS(=O)(=O)Cc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C24H23ClN2O2S/c1-18(27-30(28,29)17-20-6-3-2-4-7-20)24(15-19-10-12-23(25)13-11-19)22-9-5-8-21(14-22)16-26/h2-14,18,24,27H,15,17H2,1H3
InChIKeyJVWCWIHXINYHOA-UHFFFAOYSA-N
XLogP5.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide (CID 44574096) is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide is CC(NS(=O)(=O)Cc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is JVWCWIHXINYHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-18(27-30(28,29)17-20-6-3-2-4-7-20)24(15-19-10-12-23(25)13-11-19)22-9-5-8-21(14-22)16-26/h2-14,18,24,27H,15,17H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide?
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 438.98 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 44574096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).