1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C21H22BrFN2O4S — CID 110166515

IUPAC1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)NS(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H22BrFN2O4S/c1-15(26)25-11-9-21(10-12-25,14-16-5-7-18(23)8-6-16)20(27)24-30(28,29)19-4-2-3-17(22)13-19/h2-8,13H,9-12,14H2,1H3,(H,24,27)
InChIKeyJZOALIXCXUVQRW-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.26
Rot. Bonds5

About 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 110166515) has the molecular formula C21H22BrFN2O4S and a molecular weight of 497.39 g/mol. Its IUPAC name is 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID110166515
Molecular FormulaC21H22BrFN2O4S
Molecular Weight497.39 g/mol
Exact Mass496.05
IUPAC Name1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)NS(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H22BrFN2O4S/c1-15(26)25-11-9-21(10-12-25,14-16-5-7-18(23)8-6-16)20(27)24-30(28,29)19-4-2-3-17(22)13-19/h2-8,13H,9-12,14H2,1H3,(H,24,27)
InChIKeyJZOALIXCXUVQRW-UHFFFAOYSA-N
XLogP3.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 110166515) is 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)NS(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is JZOALIXCXUVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O4S/c1-15(26)25-11-9-21(10-12-25,14-16-5-7-18(23)8-6-16)20(27)24-30(28,29)19-4-2-3-17(22)13-19/h2-8,13H,9-12,14H2,1H3,(H,24,27).
What are the key properties of 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 497.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 110166515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).