[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol

C12H18N2O3S — CID 112623880

IUPAC[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C12H18N2O3S/c1-9-6-11(13)2-3-12(9)18(16,17)14-5-4-10(7-14)8-15/h2-3,6,10,15H,4-5,7-8,13H2,1H3
InChIKeyNLJNLDUEWSDZHN-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.58
Rot. Bonds3

About [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol

[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 112623880) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID112623880
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C12H18N2O3S/c1-9-6-11(13)2-3-12(9)18(16,17)14-5-4-10(7-14)8-15/h2-3,6,10,15H,4-5,7-8,13H2,1H3
InChIKeyNLJNLDUEWSDZHN-UHFFFAOYSA-N
XLogP0.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.58
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

[1-(4-amino-2-methylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258868
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-3-yl]methanol
CID 106996739
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline
CID 61116607
[1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43133136
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
[1-(5-amino-2-bromophenyl)sulfonylpiperidin-3-yl]methanol
CID 65207002
[1-(2-amino-4,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590112
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
[1-(5-amino-2-ethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43256754
[1-(5-amino-2-ethoxyphenyl)sulfonylpiperidin-3-yl]methanol
CID 43663013
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 134374890

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 112623880) is [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol is Cc1cc(N)ccc1S(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is NLJNLDUEWSDZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-6-11(13)2-3-12(9)18(16,17)14-5-4-10(7-14)8-15/h2-3,6,10,15H,4-5,7-8,13H2,1H3.
What are the key properties of [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 270.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 112623880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).