[5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate

C20H24N2O6S — CID 67866063

IUPAC[5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate
SMILESCCCC(=O)OCc1ccc(C(=O)NS(=O)(=O)CCOCc2ccccc2)cn1
InChIInChI=1S/C20H24N2O6S/c1-2-6-19(23)28-15-18-10-9-17(13-21-18)20(24)22-29(25,26)12-11-27-14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,24)
InChIKeyOGRSVHOKLBMCMZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.20
Rot. Bonds11

About [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate

[5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate (PubChem CID 67866063) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate.

Molecular Properties

Compound Name[5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate
PubChem CID67866063
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate
SMILESCCCC(=O)OCc1ccc(C(=O)NS(=O)(=O)CCOCc2ccccc2)cn1
InChIInChI=1S/C20H24N2O6S/c1-2-6-19(23)28-15-18-10-9-17(13-21-18)20(24)22-29(25,26)12-11-27-14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,24)
InChIKeyOGRSVHOKLBMCMZ-UHFFFAOYSA-N
XLogP2.20
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(ethoxymethyl)-N-(2-phenylmethoxyethylsulfonyl)pyridine-3-carboxamide
CID 67867100
N-(2-ethoxyethylsulfonyl)-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 67866392
N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonyl-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 139634763
ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate
CID 19928468
methyl 5-(2-phenoxyethylsulfonylcarbamoyl)pyridine-2-carboxylate
CID 19928091
ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate
CID 67749458
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
benzyl butanoate;propanoic acid
CID 175271849
N-ethylsulfonyl-3-phenylmethoxypropanamide
CID 156816974
benzyl butanoate isocyanate
CID 22617239
benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970466
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063

Frequently Asked Questions

What is the IUPAC name of [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate?
The IUPAC name of [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate (CID 67866063) is [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate.
What is the SMILES notation for [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate?
The canonical SMILES for [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate is CCCC(=O)OCc1ccc(C(=O)NS(=O)(=O)CCOCc2ccccc2)cn1.
What is the InChIKey of [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate?
The InChIKey is OGRSVHOKLBMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-2-6-19(23)28-15-18-10-9-17(13-21-18)20(24)22-29(25,26)12-11-27-14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,24).
What are the key properties of [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate?
[5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate has a molecular weight of 420.49 g/mol, XLogP of 2.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenylmethoxyethylsulfonylcarbamoyl)-2-pyridinyl]methyl butanoate is sourced from PubChem (CID 67866063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).