N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C25H24ClN3O5S — CID 18905135

About N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905135) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18905135
• Molecular Formula: C25H24ClN3O5S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cc(C)c(Cl)cc1OC
• InChI: InChI=1S/C25H24ClN3O5S/c1-4-23(25(31)28-21-11-15(2)20(26)14-22(21)34-3)35-19-10-6-8-17(13-19)27-24(30)16-7-5-9-18(12-16)29(32)33/h5-14,23H,4H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: IWZGSLQPMAETHL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 18905135) is N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cc(C)c(Cl)cc1OC.

What is the InChIKey of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is IWZGSLQPMAETHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-4-23(25(31)28-21-11-15(2)20(26)14-22(21)34-3)35-19-10-6-8-17(13-19)27-24(30)16-7-5-9-18(12-16)29(32)33/h5-14,23H,4H2,1-3H3,(H,27,30)(H,28,31).

What are the key properties of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 514.00 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).