3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H14BrClF3NO2S — CID 106611839

IUPAC3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClF3NO2S/c1-2-3-6-18(8-12(15,16)17)21(19,20)9-4-5-11(14)10(13)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyRMSJVBAQBIIXBB-UHFFFAOYSA-N
MW408.67 g/mol
LogP4.46
Rot. Bonds6

About 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 106611839) has the molecular formula C12H14BrClF3NO2S and a molecular weight of 408.67 g/mol. Its IUPAC name is 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID106611839
Molecular FormulaC12H14BrClF3NO2S
Molecular Weight408.67 g/mol
Exact Mass406.96
IUPAC Name3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClF3NO2S/c1-2-3-6-18(8-12(15,16)17)21(19,20)9-4-5-11(14)10(13)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyRMSJVBAQBIIXBB-UHFFFAOYSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941961
3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60757222
4-bromo-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61217134
4-bromo-2-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384512
3-bromo-4-chloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106214866
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
1-(3-Bromo-4-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 106545197
3-bromo-4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545481
3-bromo-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545538
3-bromo-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 106545712
3-bromo-4-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545729
3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
CID 106545969

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 106611839) is 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is RMSJVBAQBIIXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3NO2S/c1-2-3-6-18(8-12(15,16)17)21(19,20)9-4-5-11(14)10(13)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 408.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 106611839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).