N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

C13H14F3NO3S — CID 116529206

IUPACN-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CC(F)F)S(=O)(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C13H14F3NO3S/c1-17(9-13(15)16)21(19,20)12-6-5-10(8-11(12)14)4-2-3-7-18/h5-6,8,13,18H,3,7,9H2,1H3
InChIKeyXFSVKEBAEUMJAJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.45
Rot. Bonds5

About N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 116529206) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID116529206
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC NameN-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CC(F)F)S(=O)(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C13H14F3NO3S/c1-17(9-13(15)16)21(19,20)12-6-5-10(8-11(12)14)4-2-3-7-18/h5-6,8,13,18H,3,7,9H2,1H3
InChIKeyXFSVKEBAEUMJAJ-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 116529080
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 54922688
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986925
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (CID 116529206) is N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is CN(CC(F)F)S(=O)(=O)c1ccc(C#CCCO)cc1F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is XFSVKEBAEUMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-17(9-13(15)16)21(19,20)12-6-5-10(8-11(12)14)4-2-3-7-18/h5-6,8,13,18H,3,7,9H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 321.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 116529206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).