4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C25H28N2O7S — CID 70140646

About 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 70140646) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• PubChem CID: 70140646
• Molecular Formula: C25H28N2O7S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.16
• IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(C(N)=O)CC2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H28N2O7S/c1-3-4-15-34-21-9-11-22(12-10-21)35(31,32)25(23(28)29)13-14-27(24(26)30)17-19(25)16-18-5-7-20(33-2)8-6-18/h5-12,19H,13-17H2,1-2H3,(H2,26,30)(H,28,29)
• InChIKey: GMRISKCSIUCNHN-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 70140646) is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(C(N)=O)CC2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

The InChIKey is GMRISKCSIUCNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-3-4-15-34-21-9-11-22(12-10-21)35(31,32)25(23(28)29)13-14-27(24(26)30)17-19(25)16-18-5-7-20(33-2)8-6-18/h5-12,19H,13-17H2,1-2H3,(H2,26,30)(H,28,29).

What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?

4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 500.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70140646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).