[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol

C13H19NO5S — CID 103541145

IUPAC[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
SMILESCOC1CN(S(=O)(=O)c2cccc(CO)c2)CC1OC
InChIInChI=1S/C13H19NO5S/c1-18-12-7-14(8-13(12)19-2)20(16,17)11-5-3-4-10(6-11)9-15/h3-6,12-13,15H,7-9H2,1-2H3
InChIKeyLRDJTJTXPNOPBB-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.21
Rot. Bonds5

About [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol

[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol (PubChem CID 103541145) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol.

Molecular Properties

Compound Name[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
PubChem CID103541145
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
SMILESCOC1CN(S(=O)(=O)c2cccc(CO)c2)CC1OC
InChIInChI=1S/C13H19NO5S/c1-18-12-7-14(8-13(12)19-2)20(16,17)11-5-3-4-10(6-11)9-15/h3-6,12-13,15H,7-9H2,1-2H3
InChIKeyLRDJTJTXPNOPBB-UHFFFAOYSA-N
XLogP0.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
[3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylphenyl]methanol
CID 81469076
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 106668585
methyl 1-[3-(hydroxymethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylate
CID 155658223
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531389
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
[2-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluorophenyl]methanol
CID 103541161
(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
CID 95756868
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-N-methylpyridin-2-amine
CID 103538331

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol?
The IUPAC name of [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol (CID 103541145) is [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol.
What is the SMILES notation for [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol?
The canonical SMILES for [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol is COC1CN(S(=O)(=O)c2cccc(CO)c2)CC1OC.
What is the InChIKey of [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol?
The InChIKey is LRDJTJTXPNOPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-18-12-7-14(8-13(12)19-2)20(16,17)11-5-3-4-10(6-11)9-15/h3-6,12-13,15H,7-9H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol?
[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol has a molecular weight of 301.36 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol is sourced from PubChem (CID 103541145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).