2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid

C27H29N3O6S — CID 78319975

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C27H29N3O6S/c1-17-6-7-18(2)30(17)24-15-21(12-13-23(24)27(33)34)26(32)29-14-4-5-22(16-29)19-8-10-20(11-9-19)25(31)28-37(3,35)36/h6-13,15,22H,4-5,14,16H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyFNNXQQLLUVZGPH-UHFFFAOYSA-N
MW523.61 g/mol
LogP3.50
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 78319975) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid
PubChem CID78319975
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C27H29N3O6S/c1-17-6-7-18(2)30(17)24-15-21(12-13-23(24)27(33)34)26(32)29-14-4-5-22(16-29)19-8-10-20(11-9-19)25(31)28-37(3,35)36/h6-13,15,22H,4-5,14,16H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyFNNXQQLLUVZGPH-UHFFFAOYSA-N
XLogP3.50
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid (CID 78319975) is 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is FNNXQQLLUVZGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-17-6-7-18(2)30(17)24-15-21(12-13-23(24)27(33)34)26(32)29-14-4-5-22(16-29)19-8-10-20(11-9-19)25(31)28-37(3,35)36/h6-13,15,22H,4-5,14,16H2,1-3H3,(H,28,31)(H,33,34).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 523.61 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 78319975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).