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

C13H20N2O3S — CID 112623881

IUPAC[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCCc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-2-11-3-4-12(7-13(11)14)19(17,18)15-6-5-10(8-15)9-16/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3
InChIKeyPIKNTGJSLZWJKJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.83
Rot. Bonds4

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

[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 112623881) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID112623881
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCCc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-2-11-3-4-12(7-13(11)14)19(17,18)15-6-5-10(8-15)9-16/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3
InChIKeyPIKNTGJSLZWJKJ-UHFFFAOYSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
1-(3-amino-4-ethylphenyl)sulfonylpiperidine-3-carboxamide
CID 43257281
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3S)-1-(3,4-diethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 86814826
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 114796751
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 112623881) is [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol is CCc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1N.
What is the InChIKey of [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is PIKNTGJSLZWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-11-3-4-12(7-13(11)14)19(17,18)15-6-5-10(8-15)9-16/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3.
What are the key properties of [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 284.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 112623881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).