1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide

C13H14BrF3N2O4S — CID 3756183

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
SMILESNC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H14BrF3N2O4S/c14-9-3-4-11(10(6-9)23-13(15,16)17)24(21,22)19-5-1-2-8(7-19)12(18)20/h3-4,6,8H,1-2,5,7H2,(H2,18,20)
InChIKeyZPOBZBYNPLPPJZ-UHFFFAOYSA-N
MW431.23 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 3756183) has the molecular formula C13H14BrF3N2O4S and a molecular weight of 431.23 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID3756183
Molecular FormulaC13H14BrF3N2O4S
Molecular Weight431.23 g/mol
Exact Mass429.98
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
SMILESNC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H14BrF3N2O4S/c14-9-3-4-11(10(6-9)23-13(15,16)17)24(21,22)19-5-1-2-8(7-19)12(18)20/h3-4,6,8H,1-2,5,7H2,(H2,18,20)
InChIKeyZPOBZBYNPLPPJZ-UHFFFAOYSA-N
XLogP2.23
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 991876
3-(4-Piperidyl)-N-[2-(Trifluoromethoxy)phenyl]sulfonyl-Propanamide
CID 75277369
4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide
CID 99799600
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 3447935
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
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
4-bromo-N-piperidin-4-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 69167595
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
(3S)-1-(2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94123056
Ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 3321341

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide (CID 3756183) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide is NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is ZPOBZBYNPLPPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O4S/c14-9-3-4-11(10(6-9)23-13(15,16)17)24(21,22)19-5-1-2-8(7-19)12(18)20/h3-4,6,8H,1-2,5,7H2,(H2,18,20).
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 431.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3756183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).