1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea

C27H28Cl2N4O5S — CID 130447243

About 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea

1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea (PubChem CID 130447243) has the molecular formula C27H28Cl2N4O5S and a molecular weight of 591.52 g/mol. Its IUPAC name is 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea
• PubChem CID: 130447243
• Molecular Formula: C27H28Cl2N4O5S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.12
• IUPAC Name: 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea
• SMILES: COc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C(C)=O)C4)cc2)c(Cl)c1Cl
• InChI: InChI=1S/C27H28Cl2N4O5S/c1-16(23-10-11-24(38-3)26(29)25(23)28)30-27(35)31-20-6-8-22(9-7-20)39(36,37)32-21-5-4-19-15-33(17(2)34)13-12-18(19)14-21/h4-11,14,16,32H,12-13,15H2,1-3H3,(H2,30,31,35)
• InChIKey: OVSYRSLUBRZKIG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea?

The IUPAC name of 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea (CID 130447243) is 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea.

What is the SMILES notation for 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea?

The canonical SMILES for 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea is COc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C(C)=O)C4)cc2)c(Cl)c1Cl.

What is the InChIKey of 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea?

The InChIKey is OVSYRSLUBRZKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5S/c1-16(23-10-11-24(38-3)26(29)25(23)28)30-27(35)31-20-6-8-22(9-7-20)39(36,37)32-21-5-4-19-15-33(17(2)34)13-12-18(19)14-21/h4-11,14,16,32H,12-13,15H2,1-3H3,(H2,30,31,35).

What are the key properties of 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea?

1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea has a molecular weight of 591.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 130447243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).