4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine

C25H42BrN3O3S — CID 23029745

About 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine

4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine (PubChem CID 23029745) has the molecular formula C25H42BrN3O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine
• PubChem CID: 23029745
• Molecular Formula: C25H42BrN3O3S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 543.21
• IUPAC Name: 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine
• SMILES: CNS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
• InChI: InChI=1S/C25H42BrN3O3S/c1-19(2)32-24-10-11-25(26)22(18-24)17-21-12-15-29(16-13-21)14-4-5-20-6-8-23(9-7-20)28-33(30,31)27-3/h10-11,18-21,23,27-28H,4-9,12-17H2,1-3H3
• InChIKey: VNESRWUZMSOENN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine?

The IUPAC name of 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine (CID 23029745) is 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine.

What is the SMILES notation for 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine?

The canonical SMILES for 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine is CNS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1.

What is the InChIKey of 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine?

The InChIKey is VNESRWUZMSOENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BrN3O3S/c1-19(2)32-24-10-11-25(26)22(18-24)17-21-12-15-29(16-13-21)14-4-5-20-6-8-23(9-7-20)28-33(30,31)27-3/h10-11,18-21,23,27-28H,4-9,12-17H2,1-3H3.

What are the key properties of 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine?

4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine has a molecular weight of 544.60 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine is sourced from PubChem (CID 23029745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).