3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide

C13H19FN2O3S — CID 122572087

IUPAC3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H19FN2O3S/c1-9-4-5-10(6-11(9)14)20(17,18)15-12-7-16(2)8-13(12)19-3/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyANXWVCXSSDZQRX-STQMWFEESA-N
MW302.37 g/mol
LogP0.74
Rot. Bonds4

About 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide

3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 122572087) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID122572087
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H19FN2O3S/c1-9-4-5-10(6-11(9)14)20(17,18)15-12-7-16(2)8-13(12)19-3/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyANXWVCXSSDZQRX-STQMWFEESA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 122572087) is 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide is CO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is ANXWVCXSSDZQRX-STQMWFEESA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9-4-5-10(6-11(9)14)20(17,18)15-12-7-16(2)8-13(12)19-3/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122572087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).