2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol

C21H18Cl2N2O3S — CID 87656411

About 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol

2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol (PubChem CID 87656411) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
• PubChem CID: 87656411
• Molecular Formula: C21H18Cl2N2O3S
• Molecular Weight: 449.36 g/mol
• Exact Mass: 448.04
• IUPAC Name: 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
• SMILES: Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(Cl)c(C)c(Cl)c2O)cc1
• InChI: InChI=1S/C21H18Cl2N2O3S/c1-12-3-6-16(7-4-12)29-19-8-5-15(25(27)28)9-14(19)11-24-18-10-17(22)13(2)20(23)21(18)26/h3-10,24,26H,11H2,1-2H3
• InChIKey: WMFZCWBIQUICQU-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?

The IUPAC name of 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol (CID 87656411) is 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol.

What is the SMILES notation for 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?

The canonical SMILES for 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(Cl)c(C)c(Cl)c2O)cc1.

What is the InChIKey of 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?

The InChIKey is WMFZCWBIQUICQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-12-3-6-16(7-4-12)29-19-8-5-15(25(27)28)9-14(19)11-24-18-10-17(22)13(2)20(23)21(18)26/h3-10,24,26H,11H2,1-2H3.

What are the key properties of 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?

2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol has a molecular weight of 449.36 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol is sourced from PubChem (CID 87656411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).