2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate

C32H34ClN5O9S — CID 11296998

About 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate

2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate (PubChem CID 11296998) has the molecular formula C32H34ClN5O9S and a molecular weight of 700.17 g/mol. Its IUPAC name is 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate
• PubChem CID: 11296998
• Molecular Formula: C32H34ClN5O9S
• Molecular Weight: 700.17 g/mol
• Exact Mass: 699.18
• IUPAC Name: 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc([N+](=O)[O-])cc2OCCOC(C)=O)cc1
• InChI: InChI=1S/C32H34ClN5O9S/c1-21-18-30(27-19-23(33)4-10-28(27)35-21)34-13-15-37(48(43,44)26-8-6-25(45-3)7-9-26)14-12-32(40)36-29-11-5-24(38(41)42)20-31(29)47-17-16-46-22(2)39/h4-11,18-20H,12-17H2,1-3H3,(H,34,35)(H,36,40)
• InChIKey: KWANDLXYJDTZQP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 179.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.17
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate?

The IUPAC name of 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate (CID 11296998) is 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate.

What is the SMILES notation for 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate?

The canonical SMILES for 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc([N+](=O)[O-])cc2OCCOC(C)=O)cc1.

What is the InChIKey of 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate?

The InChIKey is KWANDLXYJDTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O9S/c1-21-18-30(27-19-23(33)4-10-28(27)35-21)34-13-15-37(48(43,44)26-8-6-25(45-3)7-9-26)14-12-32(40)36-29-11-5-24(38(41)42)20-31(29)47-17-16-46-22(2)39/h4-11,18-20H,12-17H2,1-3H3,(H,34,35)(H,36,40).

What are the key properties of 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate?

2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate has a molecular weight of 700.17 g/mol, XLogP of 5.19, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate is sourced from PubChem (CID 11296998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).