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

C17H25FN2O3S — CID 110127983

IUPAC2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide
SMILESCN([C@@H]1CCCC(N2CCCC2)[C@@H]1O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H25FN2O3S/c1-19(24(22,23)16-10-3-2-7-13(16)18)14-8-6-9-15(17(14)21)20-11-4-5-12-20/h2-3,7,10,14-15,17,21H,4-6,8-9,11-12H2,1H3/t14-,15?,17-/m1/s1
InChIKeyKDVSBKZFBFYYNW-XZDBBAETSA-N
MW356.46 g/mol
LogP1.82
Rot. Bonds4

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

2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide (PubChem CID 110127983) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide
PubChem CID110127983
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Name2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide
SMILESCN([C@@H]1CCCC(N2CCCC2)[C@@H]1O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H25FN2O3S/c1-19(24(22,23)16-10-3-2-7-13(16)18)14-8-6-9-15(17(14)21)20-11-4-5-12-20/h2-3,7,10,14-15,17,21H,4-6,8-9,11-12H2,1H3/t14-,15?,17-/m1/s1
InChIKeyKDVSBKZFBFYYNW-XZDBBAETSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide (CID 110127983) is 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide is CN([C@@H]1CCCC(N2CCCC2)[C@@H]1O)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide?
The InChIKey is KDVSBKZFBFYYNW-XZDBBAETSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-19(24(22,23)16-10-3-2-7-13(16)18)14-8-6-9-15(17(14)21)20-11-4-5-12-20/h2-3,7,10,14-15,17,21H,4-6,8-9,11-12H2,1H3/t14-,15?,17-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide?
2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide has a molecular weight of 356.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 110127983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).