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

C22H28N2O2S — CID 69419689

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(C)C2CCC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C22H28N2O2S/c1-17-6-5-9-22(14-17)27(25,26)23(2)20-10-11-21(15-20)24-13-12-18-7-3-4-8-19(18)16-24/h3-9,14,20-21H,10-13,15-16H2,1-2H3
InChIKeyABQHQCPXAGYXFR-UHFFFAOYSA-N
MW384.54 g/mol
LogP3.59
Rot. Bonds4

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide (PubChem CID 69419689) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide
PubChem CID69419689
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(C)C2CCC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C22H28N2O2S/c1-17-6-5-9-22(14-17)27(25,26)23(2)20-10-11-21(15-20)24-13-12-18-7-3-4-8-19(18)16-24/h3-9,14,20-21H,10-13,15-16H2,1-2H3
InChIKeyABQHQCPXAGYXFR-UHFFFAOYSA-N
XLogP3.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-tert-butylpiperidin-1-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide
CID 69419874
3-chloro-N-methyl-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide;hydrochloride
CID 69420299
N-[(1S,3R)-3-[benzyl(methyl)amino]cyclopentyl]-N,3-dimethylbenzenesulfonamide;hydrochloride
CID 69421630
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153655
N,3-dimethyl-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-yl]benzenesulfonamide
CID 69421229
N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]-3-phenylmethoxybenzenesulfonamide;hydrochloride
CID 10288813
N-(2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-4-chloro-N-methylbenzenesulfonamide
CID 12783194
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
4-chloro-N-methyl-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide
CID 69420374
3,4-dichloro-N-methyl-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide
CID 69419845
N,3-dimethyl-N-[(1S)-4-(4-methylpiperidin-1-yl)cyclopent-2-en-1-yl]benzenesulfonamide
CID 70035700

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide (CID 69419689) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N(C)C2CCC(N3CCc4ccccc4C3)C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is ABQHQCPXAGYXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-17-6-5-9-22(14-17)27(25,26)23(2)20-10-11-21(15-20)24-13-12-18-7-3-4-8-19(18)16-24/h3-9,14,20-21H,10-13,15-16H2,1-2H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 384.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentyl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 69419689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).