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

C27H28FN3O6S — CID 19928146

IUPAC5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(CCNC(=O)c3ccc(F)cc3)c2)cnc1C(=O)O
InChIInChI=1S/C27H28FN3O6S/c1-2-3-4-7-20-16-21(17-30-24(20)27(34)35)26(33)31-38(36,37)23-8-5-6-18(15-23)13-14-29-25(32)19-9-11-22(28)12-10-19/h5-6,8-12,15-17H,2-4,7,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)
InChIKeyOFGPTQZHFZJUSK-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.74
Rot. Bonds12

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

5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (PubChem CID 19928146) has the molecular formula C27H28FN3O6S and a molecular weight of 541.60 g/mol. Its IUPAC name is 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
PubChem CID19928146
Molecular FormulaC27H28FN3O6S
Molecular Weight541.60 g/mol
Exact Mass541.17
IUPAC Name5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(CCNC(=O)c3ccc(F)cc3)c2)cnc1C(=O)O
InChIInChI=1S/C27H28FN3O6S/c1-2-3-4-7-20-16-21(17-30-24(20)27(34)35)26(33)31-38(36,37)23-8-5-6-18(15-23)13-14-29-25(32)19-9-11-22(28)12-10-19/h5-6,8-12,15-17H,2-4,7,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)
InChIKeyOFGPTQZHFZJUSK-UHFFFAOYSA-N
XLogP3.74
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (CID 19928146) is 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is CCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(CCNC(=O)c3ccc(F)cc3)c2)cnc1C(=O)O.
What is the InChIKey of 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The InChIKey is OFGPTQZHFZJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6S/c1-2-3-4-7-20-16-21(17-30-24(20)27(34)35)26(33)31-38(36,37)23-8-5-6-18(15-23)13-14-29-25(32)19-9-11-22(28)12-10-19/h5-6,8-12,15-17H,2-4,7,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35).
What are the key properties of 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid has a molecular weight of 541.60 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).