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'}

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Related Compounds

3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970136
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54969600
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
1-(aminomethyl)-4-[[tert-butylsulfamoyl(methyl)amino]methyl]benzene
CID 114803642
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
CID 63243013
[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-methylamino]methylbenzene
CID 43501816
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82842076
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
1-amino-4-[[tert-butylsulfamoyl(methyl)amino]methyl]benzene
CID 114804346
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63288050
1-[[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl-methylamino]methyl]-3-methoxybenzene
CID 64556823
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900

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).