5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid

C27H28ClN3O6S — CID 19928379

IUPAC5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cnc1C(=O)O
InChIInChI=1S/C27H28ClN3O6S/c1-2-3-4-5-20-16-21(17-30-24(20)27(34)35)26(33)31-38(36,37)23-12-6-18(7-13-23)14-15-29-25(32)19-8-10-22(28)11-9-19/h6-13,16-17H,2-5,14-15H2,1H3,(H,29,32)(H,31,33)(H,34,35)
InChIKeyNAJXBQYZEJDOHW-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.26
Rot. Bonds12

About 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid

5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (PubChem CID 19928379) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
PubChem CID19928379
Molecular FormulaC27H28ClN3O6S
Molecular Weight558.06 g/mol
Exact Mass557.14
IUPAC Name5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cnc1C(=O)O
InChIInChI=1S/C27H28ClN3O6S/c1-2-3-4-5-20-16-21(17-30-24(20)27(34)35)26(33)31-38(36,37)23-12-6-18(7-13-23)14-15-29-25(32)19-8-10-22(28)11-9-19/h6-13,16-17H,2-5,14-15H2,1H3,(H,29,32)(H,31,33)(H,34,35)
InChIKeyNAJXBQYZEJDOHW-UHFFFAOYSA-N
XLogP4.26
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
CID 54149967
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
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-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928620
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928140
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928411
4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928404
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
5-N-[2-(4-chlorophenyl)ethyl]-3-N-pentylpyridine-3,5-dicarboxamide
CID 109106595
5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
CID 19928572

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (CID 19928379) is 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is CCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cnc1C(=O)O.
What is the InChIKey of 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The InChIKey is NAJXBQYZEJDOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-2-3-4-5-20-16-21(17-30-24(20)27(34)35)26(33)31-38(36,37)23-12-6-18(7-13-23)14-15-29-25(32)19-8-10-22(28)11-9-19/h6-13,16-17H,2-5,14-15H2,1H3,(H,29,32)(H,31,33)(H,34,35).
What are the key properties of 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid has a molecular weight of 558.06 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).