[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol

C12H18N2O3S — CID 112623984

IUPAC[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(N2CCC(CO)C2)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-18(16,17)10-2-3-12(11(13)6-10)14-5-4-9(7-14)8-15/h2-3,6,9,15H,4-5,7-8,13H2,1H3
InChIKeyIBDZGCIISUIBDH-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.49
Rot. Bonds3

About [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol

[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol (PubChem CID 112623984) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
PubChem CID112623984
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(N2CCC(CO)C2)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-18(16,17)10-2-3-12(11(13)6-10)14-5-4-9(7-14)8-15/h2-3,6,9,15H,4-5,7-8,13H2,1H3
InChIKeyIBDZGCIISUIBDH-UHFFFAOYSA-N
XLogP0.49
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.49
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

4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 112624080
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 115964836
1-(2-amino-4-methylsulfonylphenyl)-N-methylpiperidine-3-carboxamide
CID 103194330
[4-(2-amino-4-methylsulfonylphenyl)-6-methylmorpholin-2-yl]methanol
CID 102931892
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
CID 54975253
5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
CID 43447932
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol (CID 112623984) is [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol is CS(=O)(=O)c1ccc(N2CCC(CO)C2)c(N)c1.
What is the InChIKey of [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol?
The InChIKey is IBDZGCIISUIBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-18(16,17)10-2-3-12(11(13)6-10)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-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol?
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol has a molecular weight of 270.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112623984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).