methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate

C18H19FN2O4S — CID 154796828

IUPACmethyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCNS(=O)(=O)c1ccc(N2CCc3ccc(C(=O)OC)cc3C2)c(F)c1
InChIInChI=1S/C18H19FN2O4S/c1-20-26(23,24)15-5-6-17(16(19)10-15)21-8-7-12-3-4-13(18(22)25-2)9-14(12)11-21/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyCNGDFBCPPCZYHM-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 154796828) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID154796828
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Namemethyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCNS(=O)(=O)c1ccc(N2CCc3ccc(C(=O)OC)cc3C2)c(F)c1
InChIInChI=1S/C18H19FN2O4S/c1-20-26(23,24)15-5-6-17(16(19)10-15)21-8-7-12-3-4-13(18(22)25-2)9-14(12)11-21/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyCNGDFBCPPCZYHM-UHFFFAOYSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756320
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 135146922
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133450494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 154796828) is methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate is CNS(=O)(=O)c1ccc(N2CCc3ccc(C(=O)OC)cc3C2)c(F)c1.
What is the InChIKey of methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is CNGDFBCPPCZYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-20-26(23,24)15-5-6-17(16(19)10-15)21-8-7-12-3-4-13(18(22)25-2)9-14(12)11-21/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 154796828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).