[4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone

C18H22BrF3N2O4S — CID 3718594

IUPAC[4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O4S/c19-14-6-7-16(15(12-14)28-18(20,21)22)29(26,27)24-10-8-23(9-11-24)17(25)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2
InChIKeyZSASQBFIVLDDSM-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.76
Rot. Bonds4

About [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone

[4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone (PubChem CID 3718594) has the molecular formula C18H22BrF3N2O4S and a molecular weight of 499.35 g/mol. Its IUPAC name is [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone
PubChem CID3718594
Molecular FormulaC18H22BrF3N2O4S
Molecular Weight499.35 g/mol
Exact Mass498.04
IUPAC Name[4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O4S/c19-14-6-7-16(15(12-14)28-18(20,21)22)29(26,27)24-10-8-23(9-11-24)17(25)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2
InChIKeyZSASQBFIVLDDSM-UHFFFAOYSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
CID 5030548
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine
CID 6737048
N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 58656233
4-(4-Bromo-2-trifluoromethoxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58901894
7-({4-Bromo-2-[(trifluoromethyl)oxy]phenyl}sulfonyl)-2,7-diazaspiro[4.5]decan-1-one
CID 67479188
trans-4-[(4-Bromo-2-trifluoromethoxy-benzenesulfonylamino)-methyl]-cyclohexanecarboxylic acid amide
CID 68850072
N-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 68873324
4-(2-Bromocyclohexa-2,5-dien-1-yl)-1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 174503488
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517696
Cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 3459119
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698956
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
CID 3756183

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone (CID 3718594) is [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone?
The InChIKey is ZSASQBFIVLDDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O4S/c19-14-6-7-16(15(12-14)28-18(20,21)22)29(26,27)24-10-8-23(9-11-24)17(25)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2.
What are the key properties of [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone?
[4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone has a molecular weight of 499.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 3718594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).