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

C21H25ClN2O2S — CID 44574097

IUPACN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide
SMILESCC(NS(=O)(=O)C(C)(C)C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C21H25ClN2O2S/c1-15(24-27(25,26)21(2,3)4)20(13-16-8-10-19(22)11-9-16)18-7-5-6-17(12-18)14-23/h5-12,15,20,24H,13H2,1-4H3
InChIKeyYHSVWWIRWSQOCO-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.64
Rot. Bonds6

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

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide (PubChem CID 44574097) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide
PubChem CID44574097
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide
SMILESCC(NS(=O)(=O)C(C)(C)C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C21H25ClN2O2S/c1-15(24-27(25,26)21(2,3)4)20(13-16-8-10-19(22)11-9-16)18-7-5-6-17(12-18)14-23/h5-12,15,20,24H,13H2,1-4H3
InChIKeyYHSVWWIRWSQOCO-UHFFFAOYSA-N
XLogP4.64
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.64
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]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide (CID 44574097) is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide is CC(NS(=O)(=O)C(C)(C)C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is YHSVWWIRWSQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-15(24-27(25,26)21(2,3)4)20(13-16-8-10-19(22)11-9-16)18-7-5-6-17(12-18)14-23/h5-12,15,20,24H,13H2,1-4H3.
What are the key properties of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide?
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 404.96 g/mol, XLogP of 4.64, 6 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]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 44574097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).