2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

C13H16FNO3S2 — CID 116529124

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H16FNO3S2/c1-19-9-3-7-15-20(17,18)13-6-5-11(4-2-8-16)10-12(13)14/h5-6,10,15-16H,3,7-9H2,1H3
InChIKeyZAQLJEDZEDJIJA-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.20
Rot. Bonds6

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 116529124) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID116529124
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H16FNO3S2/c1-19-9-3-7-15-20(17,18)13-6-5-11(4-2-8-16)10-12(13)14/h5-6,10,15-16H,3,7-9H2,1H3
InChIKeyZAQLJEDZEDJIJA-UHFFFAOYSA-N
XLogP1.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
CID 116528980
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 116529137
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 116529124) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is ZAQLJEDZEDJIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c1-19-9-3-7-15-20(17,18)13-6-5-11(4-2-8-16)10-12(13)14/h5-6,10,15-16H,3,7-9H2,1H3.
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 116529124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).