[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol

C13H19NO3S — CID 159366004

IUPAC[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](CO)C2)cc1C
InChIInChI=1S/C13H19NO3S/c1-10-3-4-13(7-11(10)2)18(16,17)14-6-5-12(8-14)9-15/h3-4,7,12,15H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyGVHWQILGQRWPJA-LBPRGKRZSA-N
MW269.37 g/mol
LogP1.31
Rot. Bonds3

About [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol

[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 159366004) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID159366004
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](CO)C2)cc1C
InChIInChI=1S/C13H19NO3S/c1-10-3-4-13(7-11(10)2)18(16,17)14-6-5-12(8-14)9-15/h3-4,7,12,15H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyGVHWQILGQRWPJA-LBPRGKRZSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 159366004) is [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol is Cc1ccc(S(=O)(=O)N2CC[C@H](CO)C2)cc1C.
What is the InChIKey of [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is GVHWQILGQRWPJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-3-4-13(7-11(10)2)18(16,17)14-6-5-12(8-14)9-15/h3-4,7,12,15H,5-6,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 269.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 159366004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).