1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine

C22H25BrF3NO4S2 — CID 71260752

IUPAC1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(Br)c1
InChIInChI=1S/C22H25BrF3NO4S2/c1-15-7-8-20(19(23)13-15)33(30,31)27-11-9-16(10-12-27)21(2,3)32(28,29)18-6-4-5-17(14-18)22(24,25)26/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyDCBOEIWKTBYJDS-UHFFFAOYSA-N
MW568.48 g/mol
LogP5.43
Rot. Bonds5

About 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine

1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine (PubChem CID 71260752) has the molecular formula C22H25BrF3NO4S2 and a molecular weight of 568.48 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine
PubChem CID71260752
Molecular FormulaC22H25BrF3NO4S2
Molecular Weight568.48 g/mol
Exact Mass567.04
IUPAC Name1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(Br)c1
InChIInChI=1S/C22H25BrF3NO4S2/c1-15-7-8-20(19(23)13-15)33(30,31)27-11-9-16(10-12-27)21(2,3)32(28,29)18-6-4-5-17(14-18)22(24,25)26/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyDCBOEIWKTBYJDS-UHFFFAOYSA-N
XLogP5.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 18281480
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 67134141
[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
CID 59447130
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256403

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine (CID 71260752) is 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine is Cc1ccc(S(=O)(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine?
The InChIKey is DCBOEIWKTBYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF3NO4S2/c1-15-7-8-20(19(23)13-15)33(30,31)27-11-9-16(10-12-27)21(2,3)32(28,29)18-6-4-5-17(14-18)22(24,25)26/h4-8,13-14,16H,9-12H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine?
1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine has a molecular weight of 568.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine is sourced from PubChem (CID 71260752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).