3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol

C14H20N2O3S — CID 114812018

IUPAC3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)c(NS(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C14H20N2O3S/c1-11-7-8-12(6-5-9-17)13(10-11)15-20(18,19)16-14(2,3)4/h7-8,10,15-17H,9H2,1-4H3
InChIKeyQMLMOINVEQSIKR-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.38
Rot. Bonds3

About 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol

3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol (PubChem CID 114812018) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
PubChem CID114812018
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)c(NS(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C14H20N2O3S/c1-11-7-8-12(6-5-9-17)13(10-11)15-20(18,19)16-14(2,3)4/h7-8,10,15-17H,9H2,1-4H3
InChIKeyQMLMOINVEQSIKR-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-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

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide
CID 82746543
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021924
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823324
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 82766739
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylbutanamide
CID 82766895
1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
CID 82767208
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
CID 106828212

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol (CID 114812018) is 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol is Cc1ccc(C#CCO)c(NS(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol?
The InChIKey is QMLMOINVEQSIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11-7-8-12(6-5-9-17)13(10-11)15-20(18,19)16-14(2,3)4/h7-8,10,15-17H,9H2,1-4H3.
What are the key properties of 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol?
3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol has a molecular weight of 296.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114812018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).