2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

C24H24F2N4O4S — CID 46084550

IUPAC2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1
InChIInChI=1S/C24H24F2N4O4S/c1-34-20-6-4-17(5-7-20)16-28-24(31)22-3-2-8-27-23(22)29-9-11-30(12-10-29)35(32,33)21-14-18(25)13-19(26)15-21/h2-8,13-15H,9-12,16H2,1H3,(H,28,31)
InChIKeyACNHIADPYXYLQS-UHFFFAOYSA-N
MW502.54 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46084550) has the molecular formula C24H24F2N4O4S and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID46084550
Molecular FormulaC24H24F2N4O4S
Molecular Weight502.54 g/mol
Exact Mass502.15
IUPAC Name2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1
InChIInChI=1S/C24H24F2N4O4S/c1-34-20-6-4-17(5-7-20)16-28-24(31)22-3-2-8-27-23(22)29-9-11-30(12-10-29)35(32,33)21-14-18(25)13-19(26)15-21/h2-8,13-15H,9-12,16H2,1H3,(H,28,31)
InChIKeyACNHIADPYXYLQS-UHFFFAOYSA-N
XLogP2.81
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 46084550) is 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc1.
What is the InChIKey of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is ACNHIADPYXYLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4S/c1-34-20-6-4-17(5-7-20)16-28-24(31)22-3-2-8-27-23(22)29-9-11-30(12-10-29)35(32,33)21-14-18(25)13-19(26)15-21/h2-8,13-15H,9-12,16H2,1H3,(H,28,31).
What are the key properties of 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).