3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide

C23H30BrN3O4S — CID 42905295

About 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide (PubChem CID 42905295) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
• PubChem CID: 42905295
• Molecular Formula: C23H30BrN3O4S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 523.11
• IUPAC Name: 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
• SMILES: COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCCC2)cc1
• InChI: InChI=1S/C23H30BrN3O4S/c1-31-20-9-5-18(6-10-20)22(27-15-3-2-4-16-27)17-25-23(28)13-14-26-32(29,30)21-11-7-19(24)8-12-21/h5-12,22,26H,2-4,13-17H2,1H3,(H,25,28)
• InChIKey: JZVTWMUOTYRICJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide?

The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide (CID 42905295) is 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide.

What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide?

The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide is COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCCC2)cc1.

What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide?

The InChIKey is JZVTWMUOTYRICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-31-20-9-5-18(6-10-20)22(27-15-3-2-4-16-27)17-25-23(28)13-14-26-32(29,30)21-11-7-19(24)8-12-21/h5-12,22,26H,2-4,13-17H2,1H3,(H,25,28).

What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide?

3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide has a molecular weight of 524.48 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide is sourced from PubChem (CID 42905295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).