6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C29H27ClN2O4S — CID 18896344

About 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896344) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 18896344
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C29H27ClN2O4S/c1-18-24(30)15-8-16-25(18)32-28(34)26(19-9-3-2-4-10-19)37-21-12-7-11-20(17-21)31-27(33)22-13-5-6-14-23(22)29(35)36/h2-12,15-17,22-23,26H,13-14H2,1H3,(H,31,33)(H,32,34)(H,35,36)
• InChIKey: NFAFAACYAJQNPU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
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-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896344) is 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)c1ccccc1.

What is the InChIKey of 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is NFAFAACYAJQNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-18-24(30)15-8-16-25(18)32-28(34)26(19-9-3-2-4-10-19)37-21-12-7-11-20(17-21)31-27(33)22-13-5-6-14-23(22)29(35)36/h2-12,15-17,22-23,26H,13-14H2,1H3,(H,31,33)(H,32,34)(H,35,36).

What are the key properties of 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 535.07 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).