5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

C21H17N3O6S — CID 57079415

IUPAC5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccccc1)c1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C21H17N3O6S/c25-19(23-12-14-5-2-1-3-6-14)15-7-4-8-17(11-15)31(29,30)24-20(26)16-9-10-18(21(27)28)22-13-16/h1-11,13H,12H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyOQOFSWHPBPNSRE-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.83
Rot. Bonds7

About 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 57079415) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID57079415
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Name5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccccc1)c1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C21H17N3O6S/c25-19(23-12-14-5-2-1-3-6-14)15-7-4-8-17(11-15)31(29,30)24-20(26)16-9-10-18(21(27)28)22-13-16/h1-11,13H,12H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyOQOFSWHPBPNSRE-UHFFFAOYSA-N
XLogP1.83
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928347
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928149
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441
2-N-(2-hydroxyethyl)-5-N-[3-(2-methoxyethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970382
5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928163
propyl 5-[[3-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928023
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
5-N-[3-(hexylcarbamoyl)phenyl]sulfonyl-2-N-(2-hydroxyethyl)pyridine-2,5-dicarboxamide
CID 19970700
N-benzyl-3-(propylsulfamoyl)benzamide
CID 9393602
N-benzyl-3-[(3-fluorophenyl)sulfamoyl]benzamide
CID 109064538
5-[[(3-hydroxybenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099820
[5-[[3-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70210949

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (CID 57079415) is 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1.
What is the InChIKey of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is OQOFSWHPBPNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c25-19(23-12-14-5-2-1-3-6-14)15-7-4-8-17(11-15)31(29,30)24-20(26)16-9-10-18(21(27)28)22-13-16/h1-11,13H,12H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 439.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 57079415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).