1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea

C29H33Cl2N3O4S — CID 167263723

About 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea

1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea (PubChem CID 167263723) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea
• PubChem CID: 167263723
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea
• SMILES: COc1cc(S(=O)(=O)Cc2ccc3c(c2)CC(C)N(C)C3)ccc1NC(=O)NC(C)c1cc(C)cc(Cl)c1Cl
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-17-10-24(28(31)25(30)11-17)19(3)32-29(35)33-26-9-8-23(14-27(26)38-5)39(36,37)16-20-6-7-21-15-34(4)18(2)12-22(21)13-20/h6-11,13-14,18-19H,12,15-16H2,1-5H3,(H2,32,33,35)
• InChIKey: JBQXWQXEAZVPAW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea?

The IUPAC name of 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea (CID 167263723) is 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea.

What is the SMILES notation for 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea?

The canonical SMILES for 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea is COc1cc(S(=O)(=O)Cc2ccc3c(c2)CC(C)N(C)C3)ccc1NC(=O)NC(C)c1cc(C)cc(Cl)c1Cl.

What is the InChIKey of 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea?

The InChIKey is JBQXWQXEAZVPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-17-10-24(28(31)25(30)11-17)19(3)32-29(35)33-26-9-8-23(14-27(26)38-5)39(36,37)16-20-6-7-21-15-34(4)18(2)12-22(21)13-20/h6-11,13-14,18-19H,12,15-16H2,1-5H3,(H2,32,33,35).

What are the key properties of 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea?

1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea has a molecular weight of 590.57 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea is sourced from PubChem (CID 167263723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).