N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide

C21H24N2O3S — CID 16944221

IUPACN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)c1
InChIInChI=1S/C21H24N2O3S/c1-14-3-4-15(2)20(11-14)27(25,26)22-19-8-7-16-9-10-23(13-18(16)12-19)21(24)17-5-6-17/h3-4,7-8,11-12,17,22H,5-6,9-10,13H2,1-2H3
InChIKeyPQNDAZSYUIPSLM-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.40
Rot. Bonds4

About N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 16944221) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID16944221
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)c1
InChIInChI=1S/C21H24N2O3S/c1-14-3-4-15(2)20(11-14)27(25,26)22-19-8-7-16-9-10-23(13-18(16)12-19)21(24)17-5-6-17/h3-4,7-8,11-12,17,22H,5-6,9-10,13H2,1-2H3
InChIKeyPQNDAZSYUIPSLM-UHFFFAOYSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944208
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]-4-nitrobenzenesulfonamide
CID 16944197
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316
3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
CID 16944237
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
CID 16944307
5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
CID 16944032
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
1-(3-chlorophenyl)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944254

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide (CID 16944221) is N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)c1.
What is the InChIKey of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is PQNDAZSYUIPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-3-4-15(2)20(11-14)27(25,26)22-19-8-7-16-9-10-23(13-18(16)12-19)21(24)17-5-6-17/h3-4,7-8,11-12,17,22H,5-6,9-10,13H2,1-2H3.
What are the key properties of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide?
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 16944221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).