5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide

C12H17ClF2N2O2S — CID 82885091

IUPAC5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
SMILESCCNCc1cc(Cl)cc(S(=O)(=O)NCC(F)F)c1C
InChIInChI=1S/C12H17ClF2N2O2S/c1-3-16-6-9-4-10(13)5-11(8(9)2)20(18,19)17-7-12(14)15/h4-5,12,16-17H,3,6-7H2,1-2H3
InChIKeyZPZHRHINWJDPAS-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.30
Rot. Bonds7

About 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide

5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide (PubChem CID 82885091) has the molecular formula C12H17ClF2N2O2S and a molecular weight of 326.80 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
PubChem CID82885091
Molecular FormulaC12H17ClF2N2O2S
Molecular Weight326.80 g/mol
Exact Mass326.07
IUPAC Name5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
SMILESCCNCc1cc(Cl)cc(S(=O)(=O)NCC(F)F)c1C
InChIInChI=1S/C12H17ClF2N2O2S/c1-3-16-6-9-4-10(13)5-11(8(9)2)20(18,19)17-7-12(14)15/h4-5,12,16-17H,3,6-7H2,1-2H3
InChIKeyZPZHRHINWJDPAS-UHFFFAOYSA-N
XLogP2.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-ethyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885173
5-chloro-N-[2-(dimethylamino)ethyl]-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 106032746
2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide
CID 115409045
5-chloro-N-cyclopentyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82879252
5-chloro-2-methyl-3-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 82884286
5-chloro-3-(ethylaminomethyl)-2-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 82885354
N-butan-2-yl-5-chloro-3-(ethylaminomethyl)-N,2-dimethylbenzenesulfonamide
CID 82878757
N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 115409199
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
5-chloro-N-cyclopropyl-2-methyl-3-(propylaminomethyl)benzenesulfonamide
CID 82885254
5-chloro-3-(hydroxymethyl)-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295804

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide (CID 82885091) is 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide is CCNCc1cc(Cl)cc(S(=O)(=O)NCC(F)F)c1C.
What is the InChIKey of 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide?
The InChIKey is ZPZHRHINWJDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N2O2S/c1-3-16-6-9-4-10(13)5-11(8(9)2)20(18,19)17-7-12(14)15/h4-5,12,16-17H,3,6-7H2,1-2H3.
What are the key properties of 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide?
5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide has a molecular weight of 326.80 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 82885091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).