1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea

C25H26Cl2N4O4S — CID 130447604

About 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea

1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea (PubChem CID 130447604) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea
• PubChem CID: 130447604
• Molecular Formula: C25H26Cl2N4O4S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.11
• IUPAC Name: 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea
• SMILES: COc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCNC4)cc2)c(Cl)c1Cl
• InChI: InChI=1S/C25H26Cl2N4O4S/c1-15(21-9-10-22(35-2)24(27)23(21)26)29-25(32)30-18-5-7-20(8-6-18)36(33,34)31-19-4-3-17-14-28-12-11-16(17)13-19/h3-10,13,15,28,31H,11-12,14H2,1-2H3,(H2,29,30,32)
• InChIKey: DASDCPJMLXNNNM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea?

The IUPAC name of 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea (CID 130447604) is 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea.

What is the SMILES notation for 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea?

The canonical SMILES for 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea is COc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCNC4)cc2)c(Cl)c1Cl.

What is the InChIKey of 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea?

The InChIKey is DASDCPJMLXNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/c1-15(21-9-10-22(35-2)24(27)23(21)26)29-25(32)30-18-5-7-20(8-6-18)36(33,34)31-19-4-3-17-14-28-12-11-16(17)13-19/h3-10,13,15,28,31H,11-12,14H2,1-2H3,(H2,29,30,32).

What are the key properties of 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea?

1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea has a molecular weight of 549.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea is sourced from PubChem (CID 130447604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).