[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

C13H17F2NO3S — CID 11990910

IUPAC[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(F)F)C[C@H]2CO)cc1
InChIInChI=1S/C13H17F2NO3S/c1-9-2-4-12(5-3-9)20(18,19)16-7-10(13(14)15)6-11(16)8-17/h2-5,10-11,13,17H,6-8H2,1H3/t10-,11+/m1/s1
InChIKeyNBINOXSHPHGEBH-MNOVXSKESA-N
MW305.35 g/mol
LogP1.63
Rot. Bonds4

About [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 11990910) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID11990910
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(F)F)C[C@H]2CO)cc1
InChIInChI=1S/C13H17F2NO3S/c1-9-2-4-12(5-3-9)20(18,19)16-7-10(13(14)15)6-11(16)8-17/h2-5,10-11,13,17H,6-8H2,1H3/t10-,11+/m1/s1
InChIKeyNBINOXSHPHGEBH-MNOVXSKESA-N
XLogP1.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 11990910) is [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2C[C@H](C(F)F)C[C@H]2CO)cc1.
What is the InChIKey of [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is NBINOXSHPHGEBH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9-2-4-12(5-3-9)20(18,19)16-7-10(13(14)15)6-11(16)8-17/h2-5,10-11,13,17H,6-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 305.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 11990910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).