1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea

C26H29ClN4O3S — CID 145372846

About 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea

1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea (PubChem CID 145372846) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea
• PubChem CID: 145372846
• Molecular Formula: C26H29ClN4O3S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea
• SMILES: Cc1cccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C)C4)cc2)c1Cl
• InChI: InChI=1S/C26H29ClN4O3S/c1-17-5-4-6-24(25(17)27)18(2)28-26(32)29-21-9-11-23(12-10-21)35(33,34)30-22-8-7-20-16-31(3)14-13-19(20)15-22/h4-12,15,18,30H,13-14,16H2,1-3H3,(H2,28,29,32)
• InChIKey: YSGUCWYFKKQVEE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea (CID 145372846) is 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea.

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

The canonical SMILES for 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea is Cc1cccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C)C4)cc2)c1Cl.

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

The InChIKey is YSGUCWYFKKQVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-17-5-4-6-24(25(17)27)18(2)28-26(32)29-21-9-11-23(12-10-21)35(33,34)30-22-8-7-20-16-31(3)14-13-19(20)15-22/h4-12,15,18,30H,13-14,16H2,1-3H3,(H2,28,29,32).

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

1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea has a molecular weight of 513.06 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 145372846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).