[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol

C12H18N2O4S — CID 112623894

IUPAC[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1N
InChIInChI=1S/C12H18N2O4S/c1-18-12-3-2-10(6-11(12)13)19(16,17)14-5-4-9(7-14)8-15/h2-3,6,9,15H,4-5,7-8,13H2,1H3
InChIKeySNPFEKFOHJTJPL-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.28
Rot. Bonds4

About [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol

[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 112623894) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID112623894
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1N
InChIInChI=1S/C12H18N2O4S/c1-18-12-3-2-10(6-11(12)13)19(16,17)14-5-4-9(7-14)8-15/h2-3,6,9,15H,4-5,7-8,13H2,1H3
InChIKeySNPFEKFOHJTJPL-UHFFFAOYSA-N
XLogP0.28
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 81438557
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methoxyaniline
CID 62937387
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 112623894) is [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol is COc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1N.
What is the InChIKey of [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is SNPFEKFOHJTJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-12-3-2-10(6-11(12)13)19(16,17)14-5-4-9(7-14)8-15/h2-3,6,9,15H,4-5,7-8,13H2,1H3.
What are the key properties of [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol?
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 286.35 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 112623894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).