N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide

C13H18F2N2O3S — CID 97240007

IUPACN-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C13H18F2N2O3S/c1-21(19,20)16-4-5-17-8-10(18)7-13(17)11-6-9(14)2-3-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyWKVMRGDVTBQZAA-ZWNOBZJWSA-N
MW320.36 g/mol
LogP0.62
Rot. Bonds5

About N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide

N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide (PubChem CID 97240007) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide
PubChem CID97240007
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC NameN-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C13H18F2N2O3S/c1-21(19,20)16-4-5-17-8-10(18)7-13(17)11-6-9(14)2-3-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyWKVMRGDVTBQZAA-ZWNOBZJWSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide (CID 97240007) is N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide?
The InChIKey is WKVMRGDVTBQZAA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-21(19,20)16-4-5-17-8-10(18)7-13(17)11-6-9(14)2-3-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide?
N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide has a molecular weight of 320.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 97240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).