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

C16H21FN2O4S — CID 135110155

IUPAC(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(S(=O)(=O)c3cccc(F)c3)C[C@@H]12
InChIInChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(20)21)7-9-19(11-14(16)18)24(22,23)13-5-2-4-12(17)10-13/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyPMIXKHNRMFMJFO-ZBFHGGJFSA-N
MW356.42 g/mol
LogP1.39
Rot. Bonds3

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

(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135110155) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135110155
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(S(=O)(=O)c3cccc(F)c3)C[C@@H]12
InChIInChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(20)21)7-9-19(11-14(16)18)24(22,23)13-5-2-4-12(17)10-13/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyPMIXKHNRMFMJFO-ZBFHGGJFSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
(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
(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-naphthyridin-4a-yl]methanol
CID 135100894
(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135089759
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
CID 135116859
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
CID 124799755
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135110155) is (4aS,8aS)-7-(3-fluorophenyl)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-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(S(=O)(=O)c3cccc(F)c3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is PMIXKHNRMFMJFO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(20)21)7-9-19(11-14(16)18)24(22,23)13-5-2-4-12(17)10-13/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135110155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).