3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide

C16H22FN3O4S — CID 56897367

IUPAC3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)c1
InChIInChI=1S/C16H22FN3O4S/c17-13-3-2-11(25(18,23)24)8-12(13)15(22)20-7-4-14-16(9-20,10-21)5-1-6-19-14/h2-3,8,14,19,21H,1,4-7,9-10H2,(H2,18,23,24)/t14-,16-/m1/s1
InChIKeyJBFCBJYGVZENCK-GDBMZVCRSA-N
MW371.43 g/mol
LogP0.05
Rot. Bonds3

About 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide

3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide (PubChem CID 56897367) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
PubChem CID56897367
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)c1
InChIInChI=1S/C16H22FN3O4S/c17-13-3-2-11(25(18,23)24)8-12(13)15(22)20-7-4-14-16(9-20,10-21)5-1-6-19-14/h2-3,8,14,19,21H,1,4-7,9-10H2,(H2,18,23,24)/t14-,16-/m1/s1
InChIKeyJBFCBJYGVZENCK-GDBMZVCRSA-N
XLogP0.05
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
CID 95716407
4-fluoro-3-[(5R)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzenesulfonamide
CID 97139609
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 56914003
4-fluoro-3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzenesulfonamide
CID 72848716
4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide
CID 138806856
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 72881426
3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
CID 133117114
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
4-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367295
3-[(3S,4R)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 133124417
(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902030

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide (CID 56897367) is 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(F)c(C(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)c1.
What is the InChIKey of 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide?
The InChIKey is JBFCBJYGVZENCK-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c17-13-3-2-11(25(18,23)24)8-12(13)15(22)20-7-4-14-16(9-20,10-21)5-1-6-19-14/h2-3,8,14,19,21H,1,4-7,9-10H2,(H2,18,23,24)/t14-,16-/m1/s1.
What are the key properties of 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide?
3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide has a molecular weight of 371.43 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56897367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).