5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid

C29H32ClN3O6S — CID 54149967

IUPAC5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
SMILESCCCCC(C)Cc1cc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)cnc1C(=O)O
InChIInChI=1S/C29H32ClN3O6S/c1-3-4-5-19(2)16-22-17-23(18-32-26(22)29(36)37)28(35)33-40(38,39)25-12-8-21(9-13-25)27(34)31-15-14-20-6-10-24(30)11-7-20/h6-13,17-19H,3-5,14-16H2,1-2H3,(H,31,34)(H,33,35)(H,36,37)
InChIKeyOHBIDUWXSMVDCY-UHFFFAOYSA-N
MW586.11 g/mol
LogP4.89
Rot. Bonds13

About 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid

5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid (PubChem CID 54149967) has the molecular formula C29H32ClN3O6S and a molecular weight of 586.11 g/mol. Its IUPAC name is 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
PubChem CID54149967
Molecular FormulaC29H32ClN3O6S
Molecular Weight586.11 g/mol
Exact Mass585.17
IUPAC Name5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
SMILESCCCCC(C)Cc1cc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)cnc1C(=O)O
InChIInChI=1S/C29H32ClN3O6S/c1-3-4-5-19(2)16-22-17-23(18-32-26(22)29(36)37)28(35)33-40(38,39)25-12-8-21(9-13-25)27(34)31-15-14-20-6-10-24(30)11-7-20/h6-13,17-19H,3-5,14-16H2,1-2H3,(H,31,34)(H,33,35)(H,36,37)
InChIKeyOHBIDUWXSMVDCY-UHFFFAOYSA-N
XLogP4.89
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.11
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
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-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928620
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928347
5-N-[2-(4-chlorophenyl)ethyl]-3-N-pentylpyridine-3,5-dicarboxamide
CID 109106595
2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
CID 19970631
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928140
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid (CID 54149967) is 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid is CCCCC(C)Cc1cc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)cnc1C(=O)O.
What is the InChIKey of 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid?
The InChIKey is OHBIDUWXSMVDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O6S/c1-3-4-5-19(2)16-22-17-23(18-32-26(22)29(36)37)28(35)33-40(38,39)25-12-8-21(9-13-25)27(34)31-15-14-20-6-10-24(30)11-7-20/h6-13,17-19H,3-5,14-16H2,1-2H3,(H,31,34)(H,33,35)(H,36,37).
What are the key properties of 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid?
5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid has a molecular weight of 586.11 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 54149967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).