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

C12H14FNO4S — CID 107650446

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-18-8-6-14-19(16,17)11-5-4-10(3-2-7-15)12(13)9-11/h4-5,9,14-15H,6-8H2,1H3
InChIKeyFCJFZXVOXFAZAK-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.09
Rot. Bonds5

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

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 107650446) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID107650446
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-18-8-6-14-19(16,17)11-5-4-10(3-2-7-15)12(13)9-11/h4-5,9,14-15H,6-8H2,1H3
InChIKeyFCJFZXVOXFAZAK-UHFFFAOYSA-N
XLogP0.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.09
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

N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
N-(2-cyclopropylpropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651966
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651141
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide (CID 107650446) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is FCJFZXVOXFAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-18-8-6-14-19(16,17)11-5-4-10(3-2-7-15)12(13)9-11/h4-5,9,14-15H,6-8H2,1H3.
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 287.31 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 107650446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).