ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate

C19H22N2O5S — CID 19928468

IUPACethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NS(=O)(=O)CCCCc2ccccc2)cn1
InChIInChI=1S/C19H22N2O5S/c1-2-26-19(23)17-12-11-16(14-20-17)18(22)21-27(24,25)13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,21,22)
InChIKeyKCQOIACNVXDFIY-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.34
Rot. Bonds9

About ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate

ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate (PubChem CID 19928468) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate
PubChem CID19928468
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NS(=O)(=O)CCCCc2ccccc2)cn1
InChIInChI=1S/C19H22N2O5S/c1-2-26-19(23)17-12-11-16(14-20-17)18(22)21-27(24,25)13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,21,22)
InChIKeyKCQOIACNVXDFIY-UHFFFAOYSA-N
XLogP2.34
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate
CID 67749458
ethyl 5-[2-(4-fluorophenyl)ethylsulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928247
methyl 5-(2-phenoxyethylsulfonylcarbamoyl)pyridine-2-carboxylate
CID 19928091
ethyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928116
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441
methyl 2-[[5-(butylsulfonylcarbamoyl)pyridine-2-carbonyl]amino]acetate
CID 19970558
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
6-(ethoxymethyl)-N-(2-phenylmethoxyethylsulfonyl)pyridine-3-carboxamide
CID 67867100
N-(2-ethoxyethylsulfonyl)-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 67866392
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928433

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate (CID 19928468) is ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate is CCOC(=O)c1ccc(C(=O)NS(=O)(=O)CCCCc2ccccc2)cn1.
What is the InChIKey of ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is KCQOIACNVXDFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-2-26-19(23)17-12-11-16(14-20-17)18(22)21-27(24,25)13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,21,22).
What are the key properties of ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate?
ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 19928468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).