3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide

C13H12FN3O3S — CID 107651407

IUPAC3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc[nH]1)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C13H12FN3O3S/c14-12-9-11(5-4-10(12)3-1-2-8-18)21(19,20)17-13-15-6-7-16-13/h4-7,9,18H,2,8H2,(H2,15,16,17)
InChIKeyLVIGBWXPMFHUBJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.08
Rot. Bonds4

About 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide (PubChem CID 107651407) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
PubChem CID107651407
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc[nH]1)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C13H12FN3O3S/c14-12-9-11(5-4-10(12)3-1-2-8-18)21(19,20)17-13-15-6-7-16-13/h4-7,9,18H,2,8H2,(H2,15,16,17)
InChIKeyLVIGBWXPMFHUBJ-UHFFFAOYSA-N
XLogP1.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide
CID 107651998
N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 107650676
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
N-(1H-imidazol-2-yl)-4-iodobenzenesulfonamide
CID 63564855
2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79195804
2-chloro-5-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 55212179
2-fluoro-N-(1H-imidazol-2-yl)-5-methylbenzenesulfonamide
CID 63562958
3-amino-N-(1H-imidazol-2-yl)-4-methylbenzenesulfonamide
CID 63562930
2-chloro-4-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 107090081
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide (CID 107651407) is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1ncc[nH]1)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
The InChIKey is LVIGBWXPMFHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-12-9-11(5-4-10(12)3-1-2-8-18)21(19,20)17-13-15-6-7-16-13/h4-7,9,18H,2,8H2,(H2,15,16,17).
What are the key properties of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 107651407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).