1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene

C15H22N2O3S — CID 114811844

IUPAC1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene
SMILESCN(Cc1cccc(C#CCO)c1)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)16-21(19,20)17(4)12-14-8-5-7-13(11-14)9-6-10-18/h5,7-8,11,16,18H,10,12H2,1-4H3
InChIKeyWFOMGBHCGNLMNN-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.10
Rot. Bonds4

About 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene

1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene (PubChem CID 114811844) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene
PubChem CID114811844
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene
SMILESCN(Cc1cccc(C#CCO)c1)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)16-21(19,20)17(4)12-14-8-5-7-13(11-14)9-6-10-18/h5,7-8,11,16,18H,10,12H2,1-4H3
InChIKeyWFOMGBHCGNLMNN-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene?
The IUPAC name of 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene (CID 114811844) is 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene?
The canonical SMILES for 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene is CN(Cc1cccc(C#CCO)c1)S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene?
The InChIKey is WFOMGBHCGNLMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)16-21(19,20)17(4)12-14-8-5-7-13(11-14)9-6-10-18/h5,7-8,11,16,18H,10,12H2,1-4H3.
What are the key properties of 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene?
1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene has a molecular weight of 310.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene is sourced from PubChem (CID 114811844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).