3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide

C19H23ClN2O2S — CID 35408348

IUPAC3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23ClN2O2S/c1-19(2,22-11-10-15-6-3-4-7-16(15)13-22)14-21-25(23,24)18-9-5-8-17(20)12-18/h3-9,12,21H,10-11,13-14H2,1-2H3
InChIKeyRPKCFTBHIMCDQY-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.46
Rot. Bonds5

About 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide

3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide (PubChem CID 35408348) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide
PubChem CID35408348
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23ClN2O2S/c1-19(2,22-11-10-15-6-3-4-7-16(15)13-22)14-21-25(23,24)18-9-5-8-17(20)12-18/h3-9,12,21H,10-11,13-14H2,1-2H3
InChIKeyRPKCFTBHIMCDQY-UHFFFAOYSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35408414
3-chloro-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110370807
3-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110370874
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]oxolane-3-sulfonamide
CID 56792515
3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide
CID 55636249
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256101
2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 32765247
1-(4-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 32763790
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314619
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide (CID 35408348) is 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide is CC(C)(CNS(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide?
The InChIKey is RPKCFTBHIMCDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-19(2,22-11-10-15-6-3-4-7-16(15)13-22)14-21-25(23,24)18-9-5-8-17(20)12-18/h3-9,12,21H,10-11,13-14H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide?
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide has a molecular weight of 378.93 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 35408348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).