1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid

C24H26N2O5S — CID 11730134

About 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 11730134) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
• PubChem CID: 11730134
• Molecular Formula: C24H26N2O5S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H26N2O5S/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)26(30)31)8-10-23(27)25-13-11-18(12-14-25)24(28)29/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,29)/b10-8+
• InChIKey: YJOIYUZQCBNKOU-CSKARUKUSA-N
• XLogP: 5.21
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 11730134) is 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].

What is the InChIKey of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

The InChIKey is YJOIYUZQCBNKOU-CSKARUKUSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)26(30)31)8-10-23(27)25-13-11-18(12-14-25)24(28)29/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,29)/b10-8+.

What are the key properties of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11730134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).