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

C28H37N3O6S — CID 19928140

IUPAC5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(CCNC(=O)CC3CCCCC3)c2)cnc1C(=O)O
InChIInChI=1S/C28H37N3O6S/c1-2-3-5-12-22-18-23(19-30-26(22)28(34)35)27(33)31-38(36,37)24-13-8-11-21(16-24)14-15-29-25(32)17-20-9-6-4-7-10-20/h8,11,13,16,18-20H,2-7,9-10,12,14-15,17H2,1H3,(H,29,32)(H,31,33)(H,34,35)
InChIKeyZRHLCBUWUZJBAW-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.26
Rot. Bonds13

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

5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (PubChem CID 19928140) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
PubChem CID19928140
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(CCNC(=O)CC3CCCCC3)c2)cnc1C(=O)O
InChIInChI=1S/C28H37N3O6S/c1-2-3-5-12-22-18-23(19-30-26(22)28(34)35)27(33)31-38(36,37)24-13-8-11-21(16-24)14-15-29-25(32)17-20-9-6-4-7-10-20/h8,11,13,16,18-20H,2-7,9-10,12,14-15,17H2,1H3,(H,29,32)(H,31,33)(H,34,35)
InChIKeyZRHLCBUWUZJBAW-UHFFFAOYSA-N
XLogP4.26
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
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-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928411
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928347
[5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
CID 67749394
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928229
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928639
5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
CID 19928572
5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928620
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
CID 54149967
2-N-(2-hydroxyethyl)-5-N-[3-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970743

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (CID 19928140) is 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is CCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(CCNC(=O)CC3CCCCC3)c2)cnc1C(=O)O.
What is the InChIKey of 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The InChIKey is ZRHLCBUWUZJBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-2-3-5-12-22-18-23(19-30-26(22)28(34)35)27(33)31-38(36,37)24-13-8-11-21(16-24)14-15-29-25(32)17-20-9-6-4-7-10-20/h8,11,13,16,18-20H,2-7,9-10,12,14-15,17H2,1H3,(H,29,32)(H,31,33)(H,34,35).
What are the key properties of 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid has a molecular weight of 543.69 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).