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

C28H31Cl2N3O5S — CID 130447303

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

1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (PubChem CID 130447303) has the molecular formula C28H31Cl2N3O5S and a molecular weight of 592.55 g/mol. Its IUPAC name is 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
• PubChem CID: 130447303
• Molecular Formula: C28H31Cl2N3O5S
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.14
• IUPAC Name: 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
• SMILES: COc1cc(S(=O)(=O)Cc2ccc3c(c2)CCN(C)C3)ccc1NC(=O)NC(C)c1ccc(OC)c(Cl)c1Cl
• InChI: InChI=1S/C28H31Cl2N3O5S/c1-17(22-8-10-24(37-3)27(30)26(22)29)31-28(34)32-23-9-7-21(14-25(23)38-4)39(35,36)16-18-5-6-20-15-33(2)12-11-19(20)13-18/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H2,31,32,34)
• InChIKey: CJLOIIRQHRSOTN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (CID 130447303) is 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.

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

The canonical SMILES for 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is COc1cc(S(=O)(=O)Cc2ccc3c(c2)CCN(C)C3)ccc1NC(=O)NC(C)c1ccc(OC)c(Cl)c1Cl.

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

The InChIKey is CJLOIIRQHRSOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O5S/c1-17(22-8-10-24(37-3)27(30)26(22)29)31-28(34)32-23-9-7-21(14-25(23)38-4)39(35,36)16-18-5-6-20-15-33(2)12-11-19(20)13-18/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H2,31,32,34).

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

1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea has a molecular weight of 592.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 130447303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).