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

C25H42BrN3O3S — CID 23029745

IUPAC4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine
SMILESCNS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=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
InChIKeyVNESRWUZMSOENN-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.88
Rot. Bonds11

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 Name4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine
PubChem CID23029745
Molecular FormulaC25H42BrN3O3S
Molecular Weight544.60 g/mol
Exact Mass543.21
IUPAC Name4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine
SMILESCNS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=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
InChIKeyVNESRWUZMSOENN-UHFFFAOYSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).