(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide

C18H18BrFN2O3S — CID 27160447

IUPAC(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H18BrFN2O3S/c19-14-8-9-17(16(20)11-14)21-18(23)13-5-4-10-22(12-13)26(24,25)15-6-2-1-3-7-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,21,23)/t13-/m0/s1
InChIKeyZEYVLOSDDQLQTF-ZDUSSCGKSA-N
MW441.32 g/mol
LogP3.63
Rot. Bonds4

About (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide (PubChem CID 27160447) has the molecular formula C18H18BrFN2O3S and a molecular weight of 441.32 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
PubChem CID27160447
Molecular FormulaC18H18BrFN2O3S
Molecular Weight441.32 g/mol
Exact Mass440.02
IUPAC Name(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H18BrFN2O3S/c19-14-8-9-17(16(20)11-14)21-18(23)13-5-4-10-22(12-13)26(24,25)15-6-2-1-3-7-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,21,23)/t13-/m0/s1
InChIKeyZEYVLOSDDQLQTF-ZDUSSCGKSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690844
1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-4-carboxamide
CID 4656098
(3R)-1-(benzenesulfonyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550001
1-(benzenesulfonyl)-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 43872856
N-(4-bromo-2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3455975
(3R)-N-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642245
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 1283960
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 41302407
1-benzyl-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
CID 43925035
(3R)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302252
(3S)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302253

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide (CID 27160447) is (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide is O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide?
The InChIKey is ZEYVLOSDDQLQTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18BrFN2O3S/c19-14-8-9-17(16(20)11-14)21-18(23)13-5-4-10-22(12-13)26(24,25)15-6-2-1-3-7-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 27160447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).