2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide

C12H17FN2O3S — CID 43597166

IUPAC2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H17FN2O3S/c1-8-3-4-9(13)12(5-8)19(16,17)15-10-6-14-7-11(10)18-2/h3-5,10-11,14-15H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyKEPQXWVQGSZUNQ-DTIOYNMSSA-N
MW288.34 g/mol
LogP0.40
Rot. Bonds4

About 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide

2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide (PubChem CID 43597166) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide
PubChem CID43597166
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H17FN2O3S/c1-8-3-4-9(13)12(5-8)19(16,17)15-10-6-14-7-11(10)18-2/h3-5,10-11,14-15H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyKEPQXWVQGSZUNQ-DTIOYNMSSA-N
XLogP0.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide (CID 43597166) is 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide is CO[C@H]1CNCC1NS(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide?
The InChIKey is KEPQXWVQGSZUNQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-3-4-9(13)12(5-8)19(16,17)15-10-6-14-7-11(10)18-2/h3-5,10-11,14-15H,6-7H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide?
2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 43597166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).