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

C18H19FN2O3S — CID 110632520

IUPAC2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccc(F)cc1)CC2
InChIInChI=1S/C18H19FN2O3S/c19-16-5-1-13(2-6-16)3-8-18(22)21-10-9-14-4-7-17(25(20,23)24)11-15(14)12-21/h1-2,4-7,11H,3,8-10,12H2,(H2,20,23,24)
InChIKeyYTDMFVZGNPGTJX-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.99
Rot. Bonds4

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

2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110632520) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110632520
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccc(F)cc1)CC2
InChIInChI=1S/C18H19FN2O3S/c19-16-5-1-13(2-6-16)3-8-18(22)21-10-9-14-4-7-17(25(20,23)24)11-15(14)12-21/h1-2,4-7,11H,3,8-10,12H2,(H2,20,23,24)
InChIKeyYTDMFVZGNPGTJX-UHFFFAOYSA-N
XLogP1.99
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632522
2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110310919
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
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
3-(4-fluorophenyl)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 70307419
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110632520) is 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is NS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is YTDMFVZGNPGTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-16-5-1-13(2-6-16)3-8-18(22)21-10-9-14-4-7-17(25(20,23)24)11-15(14)12-21/h1-2,4-7,11H,3,8-10,12H2,(H2,20,23,24).
What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 362.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110632520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).