1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide

C20H21ClN2O3S — CID 16944254

IUPAC1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
SMILESO=C(C1CC1)N1CCc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2C1
InChIInChI=1S/C20H21ClN2O3S/c21-18-3-1-2-14(10-18)13-27(25,26)22-19-7-6-15-8-9-23(12-17(15)11-19)20(24)16-4-5-16/h1-3,6-7,10-11,16,22H,4-5,8-9,12-13H2
InChIKeyUTGGOIMCGATXBB-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.58
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide

1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide (PubChem CID 16944254) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
PubChem CID16944254
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
SMILESO=C(C1CC1)N1CCc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2C1
InChIInChI=1S/C20H21ClN2O3S/c21-18-3-1-2-14(10-18)13-27(25,26)22-19-7-6-15-8-9-23(12-17(15)11-19)20(24)16-4-5-16/h1-3,6-7,10-11,16,22H,4-5,8-9,12-13H2
InChIKeyUTGGOIMCGATXBB-UHFFFAOYSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propane-2-sulfonamide
CID 16944218
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944208
2,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943511
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
N-[(3-chlorophenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-sulfonamide
CID 53156374
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
CID 16944237
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-methylthiophene-2-sulfonamide
CID 16944214
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide
CID 16944221
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16944197
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16944328
3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943990

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide (CID 16944254) is 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide is O=C(C1CC1)N1CCc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2C1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The InChIKey is UTGGOIMCGATXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-18-3-1-2-14(10-18)13-27(25,26)22-19-7-6-15-8-9-23(12-17(15)11-19)20(24)16-4-5-16/h1-3,6-7,10-11,16,22H,4-5,8-9,12-13H2.
What are the key properties of 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 16944254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).