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

C19H21ClN2O3S — CID 110371073

IUPAC1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
SMILESO=C(CCNS(=O)(=O)Cc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21ClN2O3S/c20-18-7-5-15(6-8-18)14-26(24,25)21-11-9-19(23)22-12-10-16-3-1-2-4-17(16)13-22/h1-8,21H,9-14H2
InChIKeyCCBLEVSYVHCGQS-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.73
Rot. Bonds6

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

1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 110371073) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
PubChem CID110371073
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
SMILESO=C(CCNS(=O)(=O)Cc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21ClN2O3S/c20-18-7-5-15(6-8-18)14-26(24,25)21-11-9-19(23)22-12-10-16-3-1-2-4-17(16)13-22/h1-8,21H,9-14H2
InChIKeyCCBLEVSYVHCGQS-UHFFFAOYSA-N
XLogP2.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110371057
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide (CID 110371073) is 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide is O=C(CCNS(=O)(=O)Cc1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is CCBLEVSYVHCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c20-18-7-5-15(6-8-18)14-26(24,25)21-11-9-19(23)22-12-10-16-3-1-2-4-17(16)13-22/h1-8,21H,9-14H2.
What are the key properties of 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 392.91 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 110371073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).