N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide

C15H12FNO3S — CID 60813246

IUPACN-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C#CCO)cc1F)c1ccccc1
InChIInChI=1S/C15H12FNO3S/c16-14-11-12(5-4-10-18)8-9-15(14)17-21(19,20)13-6-2-1-3-7-13/h1-3,6-9,11,17-18H,10H2
InChIKeyQSBYDUKHRBJCOD-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds3

About N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide

N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide (PubChem CID 60813246) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide
PubChem CID60813246
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC NameN-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C#CCO)cc1F)c1ccccc1
InChIInChI=1S/C15H12FNO3S/c16-14-11-12(5-4-10-18)8-9-15(14)17-21(19,20)13-6-2-1-3-7-13/h1-3,6-9,11,17-18H,10H2
InChIKeyQSBYDUKHRBJCOD-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
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

N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
N-(3-fluoro-4-pyridinyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107595353
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-phenylacetamide
CID 60802437
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 54922688
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1H-pyrazole-4-sulfonamide
CID 60917439
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844403
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanecarboxamide
CID 60803979
N-[5-(benzenesulfonamido)-4-fluoro-2-methylphenyl]benzenesulfonamide
CID 19431161
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
N-[2-(benzenesulfonamido)-4-fluorophenyl]benzenesulfonamide
CID 70139608

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide (CID 60813246) is N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(C#CCO)cc1F)c1ccccc1.
What is the InChIKey of N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide?
The InChIKey is QSBYDUKHRBJCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-14-11-12(5-4-10-18)8-9-15(14)17-21(19,20)13-6-2-1-3-7-13/h1-3,6-9,11,17-18H,10H2.
What are the key properties of N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide?
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 60813246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).