N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide

C23H21ClN2O3S — CID 69497890

IUPACN-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide
SMILESCC(CCc1ccc(Cl)cc1)(NS(=O)(=O)c1ccccc1)Oc1ccccc1C#N
InChIInChI=1S/C23H21ClN2O3S/c1-23(16-15-18-11-13-20(24)14-12-18,29-22-10-6-5-7-19(22)17-25)26-30(27,28)21-8-3-2-4-9-21/h2-14,26H,15-16H2,1H3
InChIKeyLUERQJQMVFUFOS-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.92
Rot. Bonds8

About N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide

N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide (PubChem CID 69497890) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide
PubChem CID69497890
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide
SMILESCC(CCc1ccc(Cl)cc1)(NS(=O)(=O)c1ccccc1)Oc1ccccc1C#N
InChIInChI=1S/C23H21ClN2O3S/c1-23(16-15-18-11-13-20(24)14-12-18,29-22-10-6-5-7-19(22)17-25)26-30(27,28)21-8-3-2-4-9-21/h2-14,26H,15-16H2,1H3
InChIKeyLUERQJQMVFUFOS-UHFFFAOYSA-N
XLogP4.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide (CID 69497890) is N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide is CC(CCc1ccc(Cl)cc1)(NS(=O)(=O)c1ccccc1)Oc1ccccc1C#N.
What is the InChIKey of N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide?
The InChIKey is LUERQJQMVFUFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-23(16-15-18-11-13-20(24)14-12-18,29-22-10-6-5-7-19(22)17-25)26-30(27,28)21-8-3-2-4-9-21/h2-14,26H,15-16H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide?
N-[4-(4-chlorophenyl)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 4.92, 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)-2-(2-cyanophenoxy)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 69497890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).