2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine

C26H25Cl2N7O4S — CID 70158307

About 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine

2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine (PubChem CID 70158307) has the molecular formula C26H25Cl2N7O4S and a molecular weight of 602.50 g/mol. Its IUPAC name is 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine
• PubChem CID: 70158307
• Molecular Formula: C26H25Cl2N7O4S
• Molecular Weight: 602.50 g/mol
• Exact Mass: 601.11
• IUPAC Name: 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine
• SMILES: O=[N+]([O-])c1cccnc1NC(CNc1cccnc1NCCNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H25Cl2N7O4S/c27-18-5-9-20(10-6-18)29-15-16-32-25-22(3-1-13-30-25)33-17-24(34-26-23(35(36)37)4-2-14-31-26)40(38,39)21-11-7-19(28)8-12-21/h1-14,24,29,33H,15-17H2,(H,30,32)(H,31,34)
• InChIKey: MCSGAXNMSJLFLX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 151.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine?

The IUPAC name of 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine (CID 70158307) is 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine.

What is the SMILES notation for 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine?

The canonical SMILES for 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine is O=[N+]([O-])c1cccnc1NC(CNc1cccnc1NCCNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine?

The InChIKey is MCSGAXNMSJLFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N7O4S/c27-18-5-9-20(10-6-18)29-15-16-32-25-22(3-1-13-30-25)33-17-24(34-26-23(35(36)37)4-2-14-31-26)40(38,39)21-11-7-19(28)8-12-21/h1-14,24,29,33H,15-17H2,(H,30,32)(H,31,34).

What are the key properties of 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine?

2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine has a molecular weight of 602.50 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(4-chloroanilino)ethyl]-3-N-[2-(4-chlorophenyl)sulfonyl-2-[(3-nitro-2-pyridinyl)amino]ethyl]pyridine-2,3-diamine is sourced from PubChem (CID 70158307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).