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

C20H25ClN2O2S — CID 21091819

IUPAC4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN2CCc3ccccc3C2)c(C)cc1Cl
InChIInChI=1S/C20H25ClN2O2S/c1-15-13-20(16(2)12-19(15)21)26(24,25)22-9-5-10-23-11-8-17-6-3-4-7-18(17)14-23/h3-4,6-7,12-13,22H,5,8-11,14H2,1-2H3
InChIKeyKFGUKRAGYFCQQF-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.68
Rot. Bonds6

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

4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 21091819) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
PubChem CID21091819
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN2CCc3ccccc3C2)c(C)cc1Cl
InChIInChI=1S/C20H25ClN2O2S/c1-15-13-20(16(2)12-19(15)21)26(24,25)22-9-5-10-23-11-8-17-6-3-4-7-18(17)14-23/h3-4,6-7,12-13,22H,5,8-11,14H2,1-2H3
InChIKeyKFGUKRAGYFCQQF-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide
CID 159688137
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 11684213
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylbenzenesulfonamide;hydrochloride
CID 21091864
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
4-chloro-2,5-dimethyl-N-[3-(5-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207405
4-chloro-2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 3790089
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide (CID 21091819) is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCN2CCc3ccccc3C2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is KFGUKRAGYFCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-15-13-20(16(2)12-19(15)21)26(24,25)22-9-5-10-23-11-8-17-6-3-4-7-18(17)14-23/h3-4,6-7,12-13,22H,5,8-11,14H2,1-2H3.
What are the key properties of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 392.95 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 21091819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).