3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol

C13H18N2O3S — CID 114816371

IUPAC3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCC(C)CNS(=O)(=O)Nc1ccccc1C#CCO
InChIInChI=1S/C13H18N2O3S/c1-11(2)10-14-19(17,18)15-13-8-4-3-6-12(13)7-5-9-16/h3-4,6,8,11,14-16H,9-10H2,1-2H3
InChIKeyBLSYJNJSQHGMRZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.93
Rot. Bonds5

About 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol

3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol (PubChem CID 114816371) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
PubChem CID114816371
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCC(C)CNS(=O)(=O)Nc1ccccc1C#CCO
InChIInChI=1S/C13H18N2O3S/c1-11(2)10-14-19(17,18)15-13-8-4-3-6-12(13)7-5-9-16/h3-4,6,8,11,14-16H,9-10H2,1-2H3
InChIKeyBLSYJNJSQHGMRZ-UHFFFAOYSA-N
XLogP0.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451
[2-(2-methylpropylsulfamoylamino)phenyl]methanol
CID 114815630
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232619
methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458959
2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
CID 114812037
3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-yn-1-ol
CID 114816389
1-[2-(2-methylpropylsulfamoylamino)phenyl]ethanol
CID 114815631
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816500
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol (CID 114816371) is 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol is CC(C)CNS(=O)(=O)Nc1ccccc1C#CCO.
What is the InChIKey of 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is BLSYJNJSQHGMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11(2)10-14-19(17,18)15-13-8-4-3-6-12(13)7-5-9-16/h3-4,6,8,11,14-16H,9-10H2,1-2H3.
What are the key properties of 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 282.37 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114816371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).