N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C13H20FN3O2S — CID 70746357

IUPACN-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(c2ccc(F)cn2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H20FN3O2S/c1-9(2)11-7-17(8-12(11)16-20(3,18)19)13-5-4-10(14)6-15-13/h4-6,9,11-12,16H,7-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyHTSKNDDSJVGFLM-NWDGAFQWSA-N
MW301.39 g/mol
LogP1.23
Rot. Bonds4

About N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70746357) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70746357
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC NameN-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(c2ccc(F)cn2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H20FN3O2S/c1-9(2)11-7-17(8-12(11)16-20(3,18)19)13-5-4-10(14)6-15-13/h4-6,9,11-12,16H,7-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyHTSKNDDSJVGFLM-NWDGAFQWSA-N
XLogP1.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 70746357) is N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is CC(C)[C@@H]1CN(c2ccc(F)cn2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HTSKNDDSJVGFLM-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-9(2)11-7-17(8-12(11)16-20(3,18)19)13-5-4-10(14)6-15-13/h4-6,9,11-12,16H,7-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70746357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).