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

C26H27Cl2N3O4S — CID 130447352

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

1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea (PubChem CID 130447352) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
• PubChem CID: 130447352
• Molecular Formula: C26H27Cl2N3O4S
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.11
• IUPAC Name: 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
• SMILES: COc1ccc([C@H](C)NC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CCNC4)cc2)c(Cl)c1Cl
• InChI: InChI=1S/C26H27Cl2N3O4S/c1-16(22-9-10-23(35-2)25(28)24(22)27)30-26(32)31-20-5-7-21(8-6-20)36(33,34)15-17-3-4-19-14-29-12-11-18(19)13-17/h3-10,13,16,29H,11-12,14-15H2,1-2H3,(H2,30,31,32)/t16-/m0/s1
• InChIKey: CFWYBIXTQPULIS-INIZCTEOSA-N
• XLogP: 5.50
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea (CID 130447352) is 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea.

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

The canonical SMILES for 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea is COc1ccc([C@H](C)NC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CCNC4)cc2)c(Cl)c1Cl.

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

The InChIKey is CFWYBIXTQPULIS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-16(22-9-10-23(35-2)25(28)24(22)27)30-26(32)31-20-5-7-21(8-6-20)36(33,34)15-17-3-4-19-14-29-12-11-18(19)13-17/h3-10,13,16,29H,11-12,14-15H2,1-2H3,(H2,30,31,32)/t16-/m0/s1.

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

1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea has a molecular weight of 548.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea is sourced from PubChem (CID 130447352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).