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

C18H19FN2O3S — CID 110644286

IUPAC2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C18H19FN2O3S/c1-20-25(23,24)17-7-4-14-8-9-21(12-15(14)11-17)18(22)10-13-2-5-16(19)6-3-13/h2-7,11,20H,8-10,12H2,1H3
InChIKeyKJXOFELMBLBHJQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.86
Rot. Bonds4

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

2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644286) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644286
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C18H19FN2O3S/c1-20-25(23,24)17-7-4-14-8-9-21(12-15(14)11-17)18(22)10-13-2-5-16(19)6-3-13/h2-7,11,20H,8-10,12H2,1H3
InChIKeyKJXOFELMBLBHJQ-UHFFFAOYSA-N
XLogP1.86
TPSA66.48 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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644283
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644342
N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70744204
2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
CID 82022988

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644286) is 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is KJXOFELMBLBHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-20-25(23,24)17-7-4-14-8-9-21(12-15(14)11-17)18(22)10-13-2-5-16(19)6-3-13/h2-7,11,20H,8-10,12H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 362.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).