3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H16ClF3N2O2S — CID 107091282

IUPAC3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)N(C)CC(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2O2S/c1-3-17-7-9-4-5-10(6-11(9)13)21(19,20)18(2)8-12(14,15)16/h4-6,17H,3,7-8H2,1-2H3
InChIKeySICULVBLIYFXMT-UHFFFAOYSA-N
MW344.79 g/mol
LogP2.63
Rot. Bonds6

About 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 107091282) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID107091282
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC Name3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)N(C)CC(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2O2S/c1-3-17-7-9-4-5-10(6-11(9)13)21(19,20)18(2)8-12(14,15)16/h4-6,17H,3,7-8H2,1-2H3
InChIKeySICULVBLIYFXMT-UHFFFAOYSA-N
XLogP2.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188
3-chloro-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 107091207
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-chloro-N-(2-methoxyethyl)-N-methyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091387
4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988345
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091681
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 107091282) is 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)N(C)CC(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is SICULVBLIYFXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O2S/c1-3-17-7-9-4-5-10(6-11(9)13)21(19,20)18(2)8-12(14,15)16/h4-6,17H,3,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 344.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 107091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).