[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol

C13H17ClFNO4S — CID 128977221

IUPAC[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cc1Cl
InChIInChI=1S/C13H17ClFNO4S/c1-8-3-12(20-2)11(14)5-13(8)21(18,19)16-6-9(15)4-10(16)7-17/h3,5,9-10,17H,4,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyHYBRVAMGEHQNGW-UWVGGRQHSA-N
MW337.80 g/mol
LogP1.75
Rot. Bonds4

About [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 128977221) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
PubChem CID128977221
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cc1Cl
InChIInChI=1S/C13H17ClFNO4S/c1-8-3-12(20-2)11(14)5-13(8)21(18,19)16-6-9(15)4-10(16)7-17/h3,5,9-10,17H,4,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyHYBRVAMGEHQNGW-UWVGGRQHSA-N
XLogP1.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol (CID 128977221) is [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol is COc1cc(C)c(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cc1Cl.
What is the InChIKey of [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is HYBRVAMGEHQNGW-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-8-3-12(20-2)11(14)5-13(8)21(18,19)16-6-9(15)4-10(16)7-17/h3,5,9-10,17H,4,6-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 337.80 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 128977221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).