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

C24H23ClN2O3S — CID 1000713

IUPACN-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-18-9-11-23(12-10-18)31(29,30)27(22-8-4-7-21(25)15-22)17-24(28)26-14-13-19-5-2-3-6-20(19)16-26/h2-12,15H,13-14,16-17H2,1H3
InChIKeyCEMGKLPXDFYUBU-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.43
Rot. Bonds5

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

N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 1000713) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID1000713
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-18-9-11-23(12-10-18)31(29,30)27(22-8-4-7-21(25)15-22)17-24(28)26-14-13-19-5-2-3-6-20(19)16-26/h2-12,15H,13-14,16-17H2,1H3
InChIKeyCEMGKLPXDFYUBU-UHFFFAOYSA-N
XLogP4.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (CID 1000713) is N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is CEMGKLPXDFYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-18-9-11-23(12-10-18)31(29,30)27(22-8-4-7-21(25)15-22)17-24(28)26-14-13-19-5-2-3-6-20(19)16-26/h2-12,15H,13-14,16-17H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1000713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).