(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C17H23FN2O4S — CID 135088614

IUPAC(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C17H23FN2O4S/c1-12-4-5-13(18)10-14(12)25(23,24)20-9-7-17(16(21)22)6-3-8-19(2)15(17)11-20/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,22)/t15-,17+/m1/s1
InChIKeyISUYJKWRUJRHKE-WBVHZDCISA-N
MW370.45 g/mol
LogP1.69
Rot. Bonds3

About (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135088614) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135088614
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C17H23FN2O4S/c1-12-4-5-13(18)10-14(12)25(23,24)20-9-7-17(16(21)22)6-3-8-19(2)15(17)11-20/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,22)/t15-,17+/m1/s1
InChIKeyISUYJKWRUJRHKE-WBVHZDCISA-N
XLogP1.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

[(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135095158
(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135110155
(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092481
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
(4aS,8aS)-7-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134713826
(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098684
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679415

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135088614) is (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is Cc1ccc(F)cc1S(=O)(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is ISUYJKWRUJRHKE-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-12-4-5-13(18)10-14(12)25(23,24)20-9-7-17(16(21)22)6-3-8-19(2)15(17)11-20/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,22)/t15-,17+/m1/s1.
What are the key properties of (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).