1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol

C12H18N2O3S — CID 103355073

IUPAC1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1N
InChIInChI=1S/C12H18N2O3S/c1-9-3-4-10(7-11(9)13)18(16,17)14-6-5-12(2,15)8-14/h3-4,7,15H,5-6,8,13H2,1-2H3
InChIKeyKTQASWUIZQODOG-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.72
Rot. Bonds2

About 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol

1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103355073) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103355073
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1N
InChIInChI=1S/C12H18N2O3S/c1-9-3-4-10(7-11(9)13)18(16,17)14-6-5-12(2,15)8-14/h3-4,7,15H,5-6,8,13H2,1-2H3
InChIKeyKTQASWUIZQODOG-UHFFFAOYSA-N
XLogP0.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.72
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-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423
1-(2-amino-3,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355133
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357681
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871391
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzamide
CID 103871349
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096444
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol (CID 103355073) is 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol is Cc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is KTQASWUIZQODOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-3-4-10(7-11(9)13)18(16,17)14-6-5-12(2,15)8-14/h3-4,7,15H,5-6,8,13H2,1-2H3.
What are the key properties of 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 270.35 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103355073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).