N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C28H22ClN3O4S — CID 21168422

About N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 21168422) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 21168422
• Molecular Formula: C28H22ClN3O4S
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.10
• IUPAC Name: N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: Cc1c(Cl)cccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
• InChI: InChI=1S/C28H22ClN3O4S/c1-18-24(29)8-5-9-25(18)31-28(34)26(19-6-3-2-4-7-19)37-23-16-12-21(13-17-23)30-27(33)20-10-14-22(15-11-20)32(35)36/h2-17,26H,1H3,(H,30,33)(H,31,34)
• InChIKey: RYYYLGUYNCTQED-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 21168422) is N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1c(Cl)cccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.

What is the InChIKey of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is RYYYLGUYNCTQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c1-18-24(29)8-5-9-25(18)31-28(34)26(19-6-3-2-4-7-19)37-23-16-12-21(13-17-23)30-27(33)20-10-14-22(15-11-20)32(35)36/h2-17,26H,1H3,(H,30,33)(H,31,34).

What are the key properties of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 532.02 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 21168422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).