5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate

C24H30N3O7S- — CID 19928572

IUPAC5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCCOCC)c2)cnc1C(=O)[O-]
InChIInChI=1S/C24H31N3O7S/c1-3-5-6-9-17-14-19(16-26-21(17)24(30)31)23(29)27-35(32,33)20-11-7-10-18(15-20)22(28)25-12-8-13-34-4-2/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3,(H,25,28)(H,27,29)(H,30,31)/p-1
InChIKeyNCRHRPQFUZJNGG-UHFFFAOYSA-M
MW504.59 g/mol
LogP1.45
Rot. Bonds14

About 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate

5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate (PubChem CID 19928572) has the molecular formula C24H30N3O7S- and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
PubChem CID19928572
Molecular FormulaC24H30N3O7S-
Molecular Weight504.59 g/mol
Exact Mass504.18
IUPAC Name5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCCOCC)c2)cnc1C(=O)[O-]
InChIInChI=1S/C24H31N3O7S/c1-3-5-6-9-17-14-19(16-26-21(17)24(30)31)23(29)27-35(32,33)20-11-7-10-18(15-20)22(28)25-12-8-13-34-4-2/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3,(H,25,28)(H,27,29)(H,30,31)/p-1
InChIKeyNCRHRPQFUZJNGG-UHFFFAOYSA-M
XLogP1.45
TPSA154.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928639
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928347
5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928411
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
N-[3-(2-ethoxyethylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide
CID 139634727
5-N-[3-(hexylcarbamoyl)phenyl]sulfonyl-2-N-(2-hydroxyethyl)pyridine-2,5-dicarboxamide
CID 19970700
N-(3-ethoxypropyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 26776167
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928140
3-(ethylsulfamoyl)-N-hexylbenzamide
CID 46538065
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate?
The IUPAC name of 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate (CID 19928572) is 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate.
What is the SMILES notation for 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate?
The canonical SMILES for 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate is CCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCCOCC)c2)cnc1C(=O)[O-].
What is the InChIKey of 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate?
The InChIKey is NCRHRPQFUZJNGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N3O7S/c1-3-5-6-9-17-14-19(16-26-21(17)24(30)31)23(29)27-35(32,33)20-11-7-10-18(15-20)22(28)25-12-8-13-34-4-2/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3,(H,25,28)(H,27,29)(H,30,31)/p-1.
What are the key properties of 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate?
5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 1.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate is sourced from PubChem (CID 19928572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).