ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate

C26H28ClFN4O4S — CID 134306403

IUPACethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cccc(S(=O)(=O)Nc3ccc(Cl)c(-c4cc(F)ccc4C)n3)n2)CC1
InChIInChI=1S/C26H28ClFN4O4S/c1-4-36-25(33)26(3)12-14-32(15-13-26)22-6-5-7-23(30-22)37(34,35)31-21-11-10-20(27)24(29-21)19-16-18(28)9-8-17(19)2/h5-11,16H,4,12-15H2,1-3H3,(H,29,31)
InChIKeyNNDBASSDQFIAEA-UHFFFAOYSA-N
MW547.05 g/mol
LogP5.21
Rot. Bonds7

About ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate (PubChem CID 134306403) has the molecular formula C26H28ClFN4O4S and a molecular weight of 547.05 g/mol. Its IUPAC name is ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
PubChem CID134306403
Molecular FormulaC26H28ClFN4O4S
Molecular Weight547.05 g/mol
Exact Mass546.15
IUPAC Nameethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cccc(S(=O)(=O)Nc3ccc(Cl)c(-c4cc(F)ccc4C)n3)n2)CC1
InChIInChI=1S/C26H28ClFN4O4S/c1-4-36-25(33)26(3)12-14-32(15-13-26)22-6-5-7-23(30-22)37(34,35)31-21-11-10-20(27)24(29-21)19-16-18(28)9-8-17(19)2/h5-11,16H,4,12-15H2,1-3H3,(H,29,31)
InChIKeyNNDBASSDQFIAEA-UHFFFAOYSA-N
XLogP5.21
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate (CID 134306403) is ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2cccc(S(=O)(=O)Nc3ccc(Cl)c(-c4cc(F)ccc4C)n3)n2)CC1.
What is the InChIKey of ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is NNDBASSDQFIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4S/c1-4-36-25(33)26(3)12-14-32(15-13-26)22-6-5-7-23(30-22)37(34,35)31-21-11-10-20(27)24(29-21)19-16-18(28)9-8-17(19)2/h5-11,16H,4,12-15H2,1-3H3,(H,29,31).
What are the key properties of ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 547.05 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 134306403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).