(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C12H11BrCl2F3NO2S — CID 31481794

IUPAC(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H11BrCl2F3NO2S/c13-8-4-9(14)11(10(15)5-8)22(20,21)19-3-1-2-7(6-19)12(16,17)18/h4-5,7H,1-3,6H2/t7-/m0/s1
InChIKeyDFRRGLDXSFHVSI-ZETCQYMHSA-N
MW441.10 g/mol
LogP4.72
Rot. Bonds2

About (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 31481794) has the molecular formula C12H11BrCl2F3NO2S and a molecular weight of 441.10 g/mol. Its IUPAC name is (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID31481794
Molecular FormulaC12H11BrCl2F3NO2S
Molecular Weight441.10 g/mol
Exact Mass438.90
IUPAC Name(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H11BrCl2F3NO2S/c13-8-4-9(14)11(10(15)5-8)22(20,21)19-3-1-2-7(6-19)12(16,17)18/h4-5,7H,1-3,6H2/t7-/m0/s1
InChIKeyDFRRGLDXSFHVSI-ZETCQYMHSA-N
XLogP4.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.10
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-dichloro-N-methyl-N-[(2S)-3-methylbutan-2-yl]benzenesulfonamide
CID 93302282
2-bromo-6-chloro-4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124696741
(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 31481793
1-(4-Bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 42912937
4-bromo-2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941961
1-(4-Bromo-2-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 60639323
4-bromo-2,6-dichloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216962
4-bromo-2-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384512
4-bromo-2,6-dichloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384513
4-bromo-2,6-dichloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61384851
1-(4-Bromo-2-chlorophenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 65532631
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 79040421

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 31481794) is (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is DFRRGLDXSFHVSI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11BrCl2F3NO2S/c13-8-4-9(14)11(10(15)5-8)22(20,21)19-3-1-2-7(6-19)12(16,17)18/h4-5,7H,1-3,6H2/t7-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 441.10 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 31481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).