3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide

C43H46ClN7O10S — CID 59717947

About 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide (PubChem CID 59717947) has the molecular formula C43H46ClN7O10S and a molecular weight of 888.40 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
• PubChem CID: 59717947
• Molecular Formula: C43H46ClN7O10S
• Molecular Weight: 888.40 g/mol
• Exact Mass: 887.27
• IUPAC Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
• InChI: InChI=1S/C43H46ClN7O10S/c1-28-23-38(34-25-30(44)8-15-35(34)46-28)45-18-22-50(62(57,58)33-12-10-32(59-2)11-13-33)21-17-41(52)47-37-14-7-29(43(54)49-19-5-4-6-20-49)24-40(37)61-27-42(53)48-36-16-9-31(51(55)56)26-39(36)60-3/h7-16,23-26H,4-6,17-22,27H2,1-3H3,(H,45,46)(H,47,52)(H,48,53)
• InChIKey: HRQJZMSURGBHNL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 211.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.40
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide (CID 59717947) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide.

What is the SMILES notation for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

The canonical SMILES for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1.

What is the InChIKey of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

The InChIKey is HRQJZMSURGBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClN7O10S/c1-28-23-38(34-25-30(44)8-15-35(34)46-28)45-18-22-50(62(57,58)33-12-10-32(59-2)11-13-33)21-17-41(52)47-37-14-7-29(43(54)49-19-5-4-6-20-49)24-40(37)61-27-42(53)48-36-16-9-31(51(55)56)26-39(36)60-3/h7-16,23-26H,4-6,17-22,27H2,1-3H3,(H,45,46)(H,47,52)(H,48,53).

What are the key properties of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide has a molecular weight of 888.40 g/mol, XLogP of 6.90, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 59717947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).