N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide

C25H21FN2O4S — CID 138592941

IUPACN-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESCCOc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4ccncc4c3)cc2)c1F
InChIInChI=1S/C25H21FN2O4S/c1-2-32-22-4-3-5-23(24(22)26)33(30,31)21-10-6-17(7-11-21)15-28-25(29)19-9-8-18-12-13-27-16-20(18)14-19/h3-14,16H,2,15H2,1H3,(H,28,29)
InChIKeyUVDLJRCHDSMUPL-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.54
Rot. Bonds7

About N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide

N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide (PubChem CID 138592941) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
PubChem CID138592941
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC NameN-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESCCOc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4ccncc4c3)cc2)c1F
InChIInChI=1S/C25H21FN2O4S/c1-2-32-22-4-3-5-23(24(22)26)33(30,31)21-10-6-17(7-11-21)15-28-25(29)19-9-8-18-12-13-27-16-20(18)14-19/h3-14,16H,2,15H2,1H3,(H,28,29)
InChIKeyUVDLJRCHDSMUPL-UHFFFAOYSA-N
XLogP4.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carboxamide
CID 46225114
N-ethyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carboxamide
CID 46225115
3-(3,4-Dimethylbenzoyl)-6-fluoro-4-(4-methoxybenzenesulfonyl)quinoline
CID 16010989
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
(3,4-Dimethylphenyl)(4-((4-ethoxyphenyl)sulfonyl)quinolin-3-yl)methanone
CID 16011009
N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide
CID 56929627
N-(3-(methylsulfonyl)benzyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363528
3-(3,4-Dimethylbenzoyl)-4-(4-ethoxybenzenesulfonyl)-6-fluoroquinoline
CID 6624762
5-isoquinolin-5-yl-N-[(3-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 178323326
US9828369, Example 56
CID 130446687
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxamide
CID 57658036
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-[2-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 57658078

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The IUPAC name of N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide (CID 138592941) is N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide is CCOc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4ccncc4c3)cc2)c1F.
What is the InChIKey of N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The InChIKey is UVDLJRCHDSMUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-2-32-22-4-3-5-23(24(22)26)33(30,31)21-10-6-17(7-11-21)15-28-25(29)19-9-8-18-12-13-27-16-20(18)14-19/h3-14,16H,2,15H2,1H3,(H,28,29).
What are the key properties of N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 138592941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).