3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide

C16H23FN2O3S — CID 110127873

IUPAC3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC(N2CCCC2)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C16H23FN2O3S/c17-12-5-3-6-13(11-12)23(21,22)18-14-7-4-8-15(16(14)20)19-9-1-2-10-19/h3,5-6,11,14-16,18,20H,1-2,4,7-10H2/t14-,15?,16-/m1/s1
InChIKeyXIVSWWCJJHGWKK-YTPLPTRZSA-N
MW342.44 g/mol
LogP1.48
Rot. Bonds4

About 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide

3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide (PubChem CID 110127873) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide
PubChem CID110127873
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC(N2CCCC2)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C16H23FN2O3S/c17-12-5-3-6-13(11-12)23(21,22)18-14-7-4-8-15(16(14)20)19-9-1-2-10-19/h3,5-6,11,14-16,18,20H,1-2,4,7-10H2/t14-,15?,16-/m1/s1
InChIKeyXIVSWWCJJHGWKK-YTPLPTRZSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(bromomethyl)cyclopentyl]-3-fluorobenzenesulfonamide
CID 106367483
N-(2-chlorocycloheptyl)-3-fluorobenzenesulfonamide
CID 113395199
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzenesulfonamide
CID 81258644
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784690
N-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 95304010
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide
CID 100838682
N-(4-bromocyclohexyl)-3-fluorobenzenesulfonamide
CID 113271378
3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid
CID 107216276
N-[2-(4-methylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 23604938
3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685503
2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]propanoic acid
CID 119921741

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide (CID 110127873) is 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide is O=S(=O)(N[C@@H]1CCCC(N2CCCC2)[C@@H]1O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide?
The InChIKey is XIVSWWCJJHGWKK-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c17-12-5-3-6-13(11-12)23(21,22)18-14-7-4-8-15(16(14)20)19-9-1-2-10-19/h3,5-6,11,14-16,18,20H,1-2,4,7-10H2/t14-,15?,16-/m1/s1.
What are the key properties of 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide?
3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide has a molecular weight of 342.44 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 110127873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).