3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C27H37ClFN5O3S — CID 11664134

About 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11664134) has the molecular formula C27H37ClFN5O3S and a molecular weight of 566.14 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• PubChem CID: 11664134
• Molecular Formula: C27H37ClFN5O3S
• Molecular Weight: 566.14 g/mol
• Exact Mass: 565.23
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• SMILES: CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(=O)(=O)N(C)C)cc3C2)CC1
• InChI: InChI=1S/C27H37ClFN5O3S/c1-31(2)38(36,37)24-9-6-20-5-8-23(17-21(20)18-24)34(12-4-11-33-15-13-32(3)14-16-33)27(35)30-22-7-10-26(29)25(28)19-22/h6-7,9-10,18-19,23H,4-5,8,11-17H2,1-3H3,(H,30,35)
• InChIKey: CJUIALFFVKEFNM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.14
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11664134) is 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(=O)(=O)N(C)C)cc3C2)CC1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The InChIKey is CJUIALFFVKEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN5O3S/c1-31(2)38(36,37)24-9-6-20-5-8-23(17-21(20)18-24)34(12-4-11-33-15-13-32(3)14-16-33)27(35)30-22-7-10-26(29)25(28)19-22/h6-7,9-10,18-19,23H,4-5,8,11-17H2,1-3H3,(H,30,35).

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 566.14 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11664134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).