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

C14H16FNO3S — CID 107651141

IUPACN-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCC1(C)CC1NS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-14(2)9-13(14)16-20(18,19)11-6-5-10(4-3-7-17)12(15)8-11/h5-6,8,13,16-17H,7,9H2,1-2H3
InChIKeyWIYVNZHVSIBHOA-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.25
Rot. Bonds3

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

N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 107651141) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID107651141
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC NameN-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCC1(C)CC1NS(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-14(2)9-13(14)16-20(18,19)11-6-5-10(4-3-7-17)12(15)8-11/h5-6,8,13,16-17H,7,9H2,1-2H3
InChIKeyWIYVNZHVSIBHOA-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.25
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-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide
CID 55172697
N-(2-cyclopropylpropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651966
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
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-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1-methylcyclobutyl)benzenesulfonamide
CID 107651998
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650554
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 107650676

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 107651141) is N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CC1(C)CC1NS(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is WIYVNZHVSIBHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-14(2)9-13(14)16-20(18,19)11-6-5-10(4-3-7-17)12(15)8-11/h5-6,8,13,16-17H,7,9H2,1-2H3.
What are the key properties of N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 297.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 107651141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).