N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide

C13H20F2N2O2S — CID 115409199

IUPACN-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1ccc(CC)c(S(=O)(=O)NCC(F)F)c1
InChIInChI=1S/C13H20F2N2O2S/c1-3-11-6-5-10(8-16-4-2)7-12(11)20(18,19)17-9-13(14)15/h5-7,13,16-17H,3-4,8-9H2,1-2H3
InChIKeyXKPQUIXSZIOTHN-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.90
Rot. Bonds8

About N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide

N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide (PubChem CID 115409199) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
PubChem CID115409199
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC NameN-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1ccc(CC)c(S(=O)(=O)NCC(F)F)c1
InChIInChI=1S/C13H20F2N2O2S/c1-3-11-6-5-10(8-16-4-2)7-12(11)20(18,19)17-9-13(14)15/h5-7,13,16-17H,3-4,8-9H2,1-2H3
InChIKeyXKPQUIXSZIOTHN-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-difluoroethyl)-2-ethyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 115409231
N-[2-(dimethylamino)ethyl]-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 106032666
5-amino-N-(2,2-difluoroethyl)-2-ethylbenzenesulfonamide
CID 113303506
2-ethyl-5-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079789
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885091
5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 115409035
N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 106085625
2-(ethylaminomethyl)-5-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102921100
4-(ethylaminomethyl)-2-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102704782
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
N-(2,2-difluoroethyl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 102704669

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide (CID 115409199) is N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide is CCNCc1ccc(CC)c(S(=O)(=O)NCC(F)F)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide?
The InChIKey is XKPQUIXSZIOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-3-11-6-5-10(8-16-4-2)7-12(11)20(18,19)17-9-13(14)15/h5-7,13,16-17H,3-4,8-9H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide?
N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide has a molecular weight of 306.38 g/mol, XLogP of 1.90, 8 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-ethyl-5-(ethylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 115409199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).