2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol

C12H18N2O5S — CID 103530304

IUPAC2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
SMILESCOC1CN(S(=O)(=O)c2ccc(O)c(N)c2)CC1OC
InChIInChI=1S/C12H18N2O5S/c1-18-11-6-14(7-12(11)19-2)20(16,17)8-3-4-10(15)9(13)5-8/h3-5,11-12,15H,6-7,13H2,1-2H3
InChIKeyLLIQVIBDPBUHTF-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.01
Rot. Bonds4

About 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol

2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol (PubChem CID 103530304) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
PubChem CID103530304
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
SMILESCOC1CN(S(=O)(=O)c2ccc(O)c(N)c2)CC1OC
InChIInChI=1S/C12H18N2O5S/c1-18-11-6-14(7-12(11)19-2)20(16,17)8-3-4-10(15)9(13)5-8/h3-5,11-12,15H,6-7,13H2,1-2H3
InChIKeyLLIQVIBDPBUHTF-UHFFFAOYSA-N
XLogP0.01
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-hydroxyphenyl)sulfonylpiperidin-4-ol
CID 29052125
2-amino-4-[4-(dimethylamino)piperidin-1-yl]sulfonylphenol
CID 43585652
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531389
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
CID 103541145
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 114796751
3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide
CID 103530617
1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106667237
4-(3-amino-4-hydroxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 79674690
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-N-methylpyridin-2-amine
CID 103538331
3-chloro-5-(3,4-dimethoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538339

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol?
The IUPAC name of 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol (CID 103530304) is 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol?
The canonical SMILES for 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol is COC1CN(S(=O)(=O)c2ccc(O)c(N)c2)CC1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol?
The InChIKey is LLIQVIBDPBUHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-18-11-6-14(7-12(11)19-2)20(16,17)8-3-4-10(15)9(13)5-8/h3-5,11-12,15H,6-7,13H2,1-2H3.
What are the key properties of 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol?
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol has a molecular weight of 302.35 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol is sourced from PubChem (CID 103530304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).