2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C18H19ClN2O3S — CID 110632522

IUPAC2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccccc1Cl)CC2
InChIInChI=1S/C18H19ClN2O3S/c19-17-4-2-1-3-14(17)6-8-18(22)21-10-9-13-5-7-16(25(20,23)24)11-15(13)12-21/h1-5,7,11H,6,8-10,12H2,(H2,20,23,24)
InChIKeyCNLMIHXKLTVKST-UHFFFAOYSA-N
MW378.88 g/mol
LogP2.50
Rot. Bonds4

About 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110632522) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110632522
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccccc1Cl)CC2
InChIInChI=1S/C18H19ClN2O3S/c19-17-4-2-1-3-14(17)6-8-18(22)21-10-9-13-5-7-16(25(20,23)24)11-15(13)12-21/h1-5,7,11H,6,8-10,12H2,(H2,20,23,24)
InChIKeyCNLMIHXKLTVKST-UHFFFAOYSA-N
XLogP2.50
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110310919
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520
3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 120609319
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,3-dihydroindole-5-sulfonamide
CID 17407716
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
CID 120550145
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110632522) is 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is NS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccccc1Cl)CC2.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is CNLMIHXKLTVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-17-4-2-1-3-14(17)6-8-18(22)21-10-9-13-5-7-16(25(20,23)24)11-15(13)12-21/h1-5,7,11H,6,8-10,12H2,(H2,20,23,24).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 378.88 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110632522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).