4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide

C22H25ClN2O3S — CID 58707614

IUPAC4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide
SMILESO=C1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CCN1CC1CCCCC1
InChIInChI=1S/C22H25ClN2O3S/c23-18-6-9-20(10-7-18)29(27,28)24-19-8-11-21-17(14-19)12-13-25(22(21)26)15-16-4-2-1-3-5-16/h6-11,14,16,24H,1-5,12-13,15H2
InChIKeyJIZNVFKXKAMYOK-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.72
Rot. Bonds5

About 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide

4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide (PubChem CID 58707614) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide
PubChem CID58707614
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide
SMILESO=C1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CCN1CC1CCCCC1
InChIInChI=1S/C22H25ClN2O3S/c23-18-6-9-20(10-7-18)29(27,28)24-19-8-11-21-17(14-19)12-13-25(22(21)26)15-16-4-2-1-3-5-16/h6-11,14,16,24H,1-5,12-13,15H2
InChIKeyJIZNVFKXKAMYOK-UHFFFAOYSA-N
XLogP4.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide (CID 58707614) is 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide is O=C1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CCN1CC1CCCCC1.
What is the InChIKey of 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide?
The InChIKey is JIZNVFKXKAMYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c23-18-6-9-20(10-7-18)29(27,28)24-19-8-11-21-17(14-19)12-13-25(22(21)26)15-16-4-2-1-3-5-16/h6-11,14,16,24H,1-5,12-13,15H2.
What are the key properties of 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide?
4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 58707614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).