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

C34H38ClN5O6S — CID 11763843

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

3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea (PubChem CID 11763843) has the molecular formula C34H38ClN5O6S and a molecular weight of 680.23 g/mol. Its IUPAC name is 3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea.

Molecular Properties

• Compound Name: 3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea
• PubChem CID: 11763843
• Molecular Formula: C34H38ClN5O6S
• Molecular Weight: 680.23 g/mol
• Exact Mass: 679.22
• IUPAC Name: 3-[4-(azepane-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)N3CCCCCC3)cc2OC)cc1
• InChI: InChI=1S/C34H38ClN5O6S/c1-23-20-31(28-22-25(35)9-15-29(28)37-23)36-16-19-40(47(43,44)27-12-10-26(45-2)11-13-27)34(42)38-30-14-8-24(21-32(30)46-3)33(41)39-17-6-4-5-7-18-39/h8-15,20-22H,4-7,16-19H2,1-3H3,(H,36,37)(H,38,42)
• InChIKey: HAJJMERCHNMRBO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.23
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea (CID 11763843) is 3-[4-(azepane-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-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea?

The canonical SMILES for 3-[4-(azepane-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)N3CCCCCC3)cc2OC)cc1.

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

The InChIKey is HAJJMERCHNMRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O6S/c1-23-20-31(28-22-25(35)9-15-29(28)37-23)36-16-19-40(47(43,44)27-12-10-26(45-2)11-13-27)34(42)38-30-14-8-24(21-32(30)46-3)33(41)39-17-6-4-5-7-18-39/h8-15,20-22H,4-7,16-19H2,1-3H3,(H,36,37)(H,38,42).

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

3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea has a molecular weight of 680.23 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea is sourced from PubChem (CID 11763843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).