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N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C22H26BrFN2O3S — CID 100795631

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26BrFN2O3S/c1-3-15-13-18(23)14-16(4-2)21(15)25-22(27)17-9-11-26(12-10-17)30(28,29)20-7-5-19(24)6-8-20/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,25,27)
InChIKeyRMUFXRPFGFSMMV-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.75
Rot. Bonds6

About N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 100795631) has the molecular formula C22H26BrFN2O3S and a molecular weight of 497.43 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID100795631
Molecular FormulaC22H26BrFN2O3S
Molecular Weight497.43 g/mol
Exact Mass496.08
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26BrFN2O3S/c1-3-15-13-18(23)14-16(4-2)21(15)25-22(27)17-9-11-26(12-10-17)30(28,29)20-7-5-19(24)6-8-20/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,25,27)
InChIKeyRMUFXRPFGFSMMV-UHFFFAOYSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 100795631) is N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CCc1cc(Br)cc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is RMUFXRPFGFSMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O3S/c1-3-15-13-18(23)14-16(4-2)21(15)25-22(27)17-9-11-26(12-10-17)30(28,29)20-7-5-19(24)6-8-20/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,25,27).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 497.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 100795631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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