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

C14H19FN2O3S — CID 114816399

IUPAC4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
SMILESCC(C)CNS(=O)(=O)Nc1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H19FN2O3S/c1-11(2)10-16-21(19,20)17-14-7-6-12(9-13(14)15)5-3-4-8-18/h6-7,9,11,16-18H,4,8,10H2,1-2H3
InChIKeyMLSUZALXGXLVCA-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.46
Rot. Bonds6

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

4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol (PubChem CID 114816399) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
PubChem CID114816399
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
SMILESCC(C)CNS(=O)(=O)Nc1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H19FN2O3S/c1-11(2)10-16-21(19,20)17-14-7-6-12(9-13(14)15)5-3-4-8-18/h6-7,9,11,16-18H,4,8,10H2,1-2H3
InChIKeyMLSUZALXGXLVCA-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.46
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

1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 54922688
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline
CID 114812059
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 60804230
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
2-cyclopropyl-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 83148694
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114811753
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol (CID 114816399) is 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol is CC(C)CNS(=O)(=O)Nc1ccc(C#CCCO)cc1F.
What is the InChIKey of 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
The InChIKey is MLSUZALXGXLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-11(2)10-16-21(19,20)17-14-7-6-12(9-13(14)15)5-3-4-8-18/h6-7,9,11,16-18H,4,8,10H2,1-2H3.
What are the key properties of 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol?
4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol has a molecular weight of 314.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 114816399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).