2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol

C12H18N2O4S — CID 114796751

IUPAC2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
SMILESNc1cc(S(=O)(=O)N2CCC(CCO)C2)ccc1O
InChIInChI=1S/C12H18N2O4S/c13-11-7-10(1-2-12(11)16)19(17,18)14-5-3-9(8-14)4-6-15/h1-2,7,9,15-16H,3-6,8,13H2
InChIKeyCKEZUBLNIPMBQD-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.37
Rot. Bonds4

About 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol

2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol (PubChem CID 114796751) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol.

Molecular Properties

Compound Name2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
PubChem CID114796751
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
SMILESNc1cc(S(=O)(=O)N2CCC(CCO)C2)ccc1O
InChIInChI=1S/C12H18N2O4S/c13-11-7-10(1-2-12(11)16)19(17,18)14-5-3-9(8-14)4-6-15/h1-2,7,9,15-16H,3-6,8,13H2
InChIKeyCKEZUBLNIPMBQD-UHFFFAOYSA-N
XLogP0.37
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336
1-(3-amino-4-hydroxyphenyl)sulfonylpiperidin-4-ol
CID 29052125
2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114797364
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
2-amino-4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenol
CID 43104623
2-amino-4-[4-(dimethylamino)piperidin-1-yl]sulfonylphenol
CID 43585652
2-[1-[(2-amino-4-pyridinyl)sulfonyl]piperidin-3-yl]ethanol
CID 107228635
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
3-(2-hydroxyethyl)pyrrolidine-1-sulfonamide
CID 115690733

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol?
The IUPAC name of 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol (CID 114796751) is 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol.
What is the SMILES notation for 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol?
The canonical SMILES for 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol is Nc1cc(S(=O)(=O)N2CCC(CCO)C2)ccc1O.
What is the InChIKey of 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol?
The InChIKey is CKEZUBLNIPMBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-11-7-10(1-2-12(11)16)19(17,18)14-5-3-9(8-14)4-6-15/h1-2,7,9,15-16H,3-6,8,13H2.
What are the key properties of 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol?
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol has a molecular weight of 286.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol is sourced from PubChem (CID 114796751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).