6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H20BrNO4S — CID 22784697

About 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22784697) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 22784697
• Molecular Formula: C22H20BrNO4S
• Molecular Weight: 474.38 g/mol
• Exact Mass: 473.03
• IUPAC Name: 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: O=C(CSc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C22H20BrNO4S/c23-15-7-5-14(6-8-15)20(25)13-29-17-11-9-16(10-12-17)24-21(26)18-3-1-2-4-19(18)22(27)28/h1-2,5-12,18-19H,3-4,13H2,(H,24,26)(H,27,28)
• InChIKey: DBZZXFGTKFHYEK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22784697) is 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccc(Br)cc1.

What is the InChIKey of 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is DBZZXFGTKFHYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c23-15-7-5-14(6-8-15)20(25)13-29-17-11-9-16(10-12-17)24-21(26)18-3-1-2-4-19(18)22(27)28/h1-2,5-12,18-19H,3-4,13H2,(H,24,26)(H,27,28).

What are the key properties of 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 474.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22784697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).