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

C12H17FN2O3S — CID 43597167

IUPAC3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-8-3-4-9(5-10(8)13)19(16,17)15-11-6-14-7-12(11)18-2/h3-5,11-12,14-15H,6-7H2,1-2H3/t11?,12-/m0/s1
InChIKeyFTSCUASMXHDDBL-KIYNQFGBSA-N
MW288.34 g/mol
LogP0.40
Rot. Bonds4

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

3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 43597167) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID43597167
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-8-3-4-9(5-10(8)13)19(16,17)15-11-6-14-7-12(11)18-2/h3-5,11-12,14-15H,6-7H2,1-2H3/t11?,12-/m0/s1
InChIKeyFTSCUASMXHDDBL-KIYNQFGBSA-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 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 43597167) is 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide is CO[C@H]1CNCC1NS(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is FTSCUASMXHDDBL-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-3-4-9(5-10(8)13)19(16,17)15-11-6-14-7-12(11)18-2/h3-5,11-12,14-15H,6-7H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide?
3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-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 3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 43597167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).