3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide

C15H18FNO3S — CID 107651998

IUPAC3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(C#CCCO)c(F)c2)CCC1
InChIInChI=1S/C15H18FNO3S/c1-15(8-4-9-15)17-21(19,20)13-7-6-12(14(16)11-13)5-2-3-10-18/h6-7,11,17-18H,3-4,8-10H2,1H3
InChIKeyUSJLQNMBUDCBFL-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.78
Rot. Bonds4

About 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide (PubChem CID 107651998) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide
PubChem CID107651998
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(C#CCCO)c(F)c2)CCC1
InChIInChI=1S/C15H18FNO3S/c1-15(8-4-9-15)17-21(19,20)13-7-6-12(14(16)11-13)5-2-3-10-18/h6-7,11,17-18H,3-4,8-10H2,1H3
InChIKeyUSJLQNMBUDCBFL-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.78
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

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 107651407
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651141
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
3-(hydroxymethyl)-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113486170
4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 47377345
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64686483
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
N-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
2-fluoro-5-[(1-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 63288656
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650554

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide (CID 107651998) is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccc(C#CCCO)c(F)c2)CCC1.
What is the InChIKey of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide?
The InChIKey is USJLQNMBUDCBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-15(8-4-9-15)17-21(19,20)13-7-6-12(14(16)11-13)5-2-3-10-18/h6-7,11,17-18H,3-4,8-10H2,1H3.
What are the key properties of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide?
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide has a molecular weight of 311.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide is sourced from PubChem (CID 107651998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).