N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide

C12H11F4NO3S — CID 115408387

IUPACN-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)F)c1c(F)cc(F)cc1C#CCCO
InChIInChI=1S/C12H11F4NO3S/c13-9-5-8(3-1-2-4-18)12(10(14)6-9)21(19,20)17-7-11(15)16/h5-6,11,17-18H,2,4,7H2
InChIKeyHEENTAIAIFYCET-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.24
Rot. Bonds5

About N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide

N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide (PubChem CID 115408387) has the molecular formula C12H11F4NO3S and a molecular weight of 325.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide
PubChem CID115408387
Molecular FormulaC12H11F4NO3S
Molecular Weight325.28 g/mol
Exact Mass325.04
IUPAC NameN-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)F)c1c(F)cc(F)cc1C#CCCO
InChIInChI=1S/C12H11F4NO3S/c13-9-5-8(3-1-2-4-18)12(10(14)6-9)21(19,20)17-7-11(15)16/h5-6,11,17-18H,2,4,7H2
InChIKeyHEENTAIAIFYCET-UHFFFAOYSA-N
XLogP1.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide (CID 115408387) is N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide is O=S(=O)(NCC(F)F)c1c(F)cc(F)cc1C#CCCO.
What is the InChIKey of N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The InChIKey is HEENTAIAIFYCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3S/c13-9-5-8(3-1-2-4-18)12(10(14)6-9)21(19,20)17-7-11(15)16/h5-6,11,17-18H,2,4,7H2.
What are the key properties of N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide?
N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide has a molecular weight of 325.28 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 115408387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).