1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol

C15H20N2O3S — CID 103357681

IUPAC1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CCC(C)(O)C2)ccc1C#CCN
InChIInChI=1S/C15H20N2O3S/c1-12-10-14(6-5-13(12)4-3-8-16)21(19,20)17-9-7-15(2,18)11-17/h5-6,10,18H,7-9,11,16H2,1-2H3
InChIKeyMNOIXMWLYIXCEH-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.45
Rot. Bonds2

About 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol

1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103357681) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103357681
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CCC(C)(O)C2)ccc1C#CCN
InChIInChI=1S/C15H20N2O3S/c1-12-10-14(6-5-13(12)4-3-8-16)21(19,20)17-9-7-15(2,18)11-17/h5-6,10,18H,7-9,11,16H2,1-2H3
InChIKeyMNOIXMWLYIXCEH-UHFFFAOYSA-N
XLogP0.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 63218875
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 60973544
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
CID 103355759
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-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103357550
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357670

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol (CID 103357681) is 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol is Cc1cc(S(=O)(=O)N2CCC(C)(O)C2)ccc1C#CCN.
What is the InChIKey of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is MNOIXMWLYIXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-10-14(6-5-13(12)4-3-8-16)21(19,20)17-9-7-15(2,18)11-17/h5-6,10,18H,7-9,11,16H2,1-2H3.
What are the key properties of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 308.40 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).