3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea

C41H42ClN5O7S — CID 11366286

About 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea

3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea (PubChem CID 11366286) has the molecular formula C41H42ClN5O7S and a molecular weight of 784.34 g/mol. Its IUPAC name is 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea.

Molecular Properties

• Compound Name: 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea
• PubChem CID: 11366286
• Molecular Formula: C41H42ClN5O7S
• Molecular Weight: 784.34 g/mol
• Exact Mass: 783.25
• IUPAC Name: 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)C(=O)Nc2ccc(C(=O)N3CCC(C(C)=O)(c4ccccc4)CC3)cc2OC)cc1
• InChI: InChI=1S/C41H42ClN5O7S/c1-27-24-37(34-26-31(42)11-17-35(34)44-27)43-20-23-47(55(51,52)33-14-12-32(53-3)13-15-33)40(50)45-36-16-10-29(25-38(36)54-4)39(49)46-21-18-41(19-22-46,28(2)48)30-8-6-5-7-9-30/h5-17,24-26H,18-23H2,1-4H3,(H,43,44)(H,45,50)
• InChIKey: MKJOBMQRLQNJJN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.34
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea?

The IUPAC name of 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea (CID 11366286) is 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea.

What is the SMILES notation for 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea?

The canonical SMILES for 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)C(=O)Nc2ccc(C(=O)N3CCC(C(C)=O)(c4ccccc4)CC3)cc2OC)cc1.

What is the InChIKey of 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea?

The InChIKey is MKJOBMQRLQNJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN5O7S/c1-27-24-37(34-26-31(42)11-17-35(34)44-27)43-20-23-47(55(51,52)33-14-12-32(53-3)13-15-33)40(50)45-36-16-10-29(25-38(36)54-4)39(49)46-21-18-41(19-22-46,28(2)48)30-8-6-5-7-9-30/h5-17,24-26H,18-23H2,1-4H3,(H,43,44)(H,45,50).

What are the key properties of 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea?

3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea has a molecular weight of 784.34 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea is sourced from PubChem (CID 11366286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).