4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide

C13H14F3NO3S — CID 83048442

IUPAC4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ccccc1C#CCO
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)8-4-10-21(19,20)17-12-7-2-1-5-11(12)6-3-9-18/h1-2,5,7,17-18H,4,8-10H2
InChIKeyIHYBAIHBNYIPNP-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.11
Rot. Bonds5

About 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide (PubChem CID 83048442) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
PubChem CID83048442
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ccccc1C#CCO
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)8-4-10-21(19,20)17-12-7-2-1-5-11(12)6-3-9-18/h1-2,5,7,17-18H,4,8-10H2
InChIKeyIHYBAIHBNYIPNP-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.11
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

2-(4,4,4-trifluorobutylsulfonylamino)benzenesulfonyl fluoride
CID 116814342
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232619
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
N-(2-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103943751
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 81280257
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
CID 107806229
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
N-[2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-3-sulfonamide
CID 60814918
methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458959
N-(5-bromo-2-hydroxyphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059561

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide (CID 83048442) is 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1ccccc1C#CCO.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
The InChIKey is IHYBAIHBNYIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)8-4-10-21(19,20)17-12-7-2-1-5-11(12)6-3-9-18/h1-2,5,7,17-18H,4,8-10H2.
What are the key properties of 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide has a molecular weight of 321.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 83048442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).