4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol

C14H20N2O3S — CID 114816397

IUPAC4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
SMILESCC(C)CNS(=O)(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C14H20N2O3S/c1-12(2)11-15-20(18,19)16-14-8-5-7-13(10-14)6-3-4-9-17/h5,7-8,10,12,15-17H,4,9,11H2,1-2H3
InChIKeyAKHUESXJEJXOFY-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.32
Rot. Bonds6

About 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol

4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol (PubChem CID 114816397) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
PubChem CID114816397
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
SMILESCC(C)CNS(=O)(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C14H20N2O3S/c1-12(2)11-15-20(18,19)16-14-8-5-7-13(10-14)6-3-4-9-17/h5,7-8,10,12,15-17H,4,9,11H2,1-2H3
InChIKeyAKHUESXJEJXOFY-UHFFFAOYSA-N
XLogP1.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.32
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

4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
1,1-difluoro-N-[3-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 60813589
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-bromo-N-(2-methylpropylsulfamoyl)aniline
CID 114815403
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
3-N-(2-methylpropylsulfamoyl)benzene-1,3-diamine
CID 114814004
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol (CID 114816397) is 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol is CC(C)CNS(=O)(=O)Nc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
The InChIKey is AKHUESXJEJXOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-12(2)11-15-20(18,19)16-14-8-5-7-13(10-14)6-3-4-9-17/h5,7-8,10,12,15-17H,4,9,11H2,1-2H3.
What are the key properties of 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol has a molecular weight of 296.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 114816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).