4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide

C18H19ClN2O3S — CID 1073013

IUPAC4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3S/c1-20(25(23,24)17-8-6-16(19)7-9-17)13-18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9H,10-13H2,1H3
InChIKeyPEGNBFIKHFPRAW-UHFFFAOYSA-N
MW378.88 g/mol
LogP2.55
Rot. Bonds4

About 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 1073013) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID1073013
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3S/c1-20(25(23,24)17-8-6-16(19)7-9-17)13-18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9H,10-13H2,1H3
InChIKeyPEGNBFIKHFPRAW-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (CID 1073013) is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide is CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is PEGNBFIKHFPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-20(25(23,24)17-8-6-16(19)7-9-17)13-18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9H,10-13H2,1H3.
What are the key properties of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 378.88 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 1073013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).