N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide

C25H40BrN3O3S — CID 23029105

About N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide

N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide (PubChem CID 23029105) has the molecular formula C25H40BrN3O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
• PubChem CID: 23029105
• Molecular Formula: C25H40BrN3O3S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
• SMILES: COc1ccc(Br)c(CC2CCN(CCC3CCC(NS(=O)(=O)N4CCCC4)CC3)CC2)c1
• InChI: InChI=1S/C25H40BrN3O3S/c1-32-24-8-9-25(26)22(19-24)18-21-11-16-28(17-12-21)15-10-20-4-6-23(7-5-20)27-33(30,31)29-13-2-3-14-29/h8-9,19-21,23,27H,2-7,10-18H2,1H3
• InChIKey: ZVAZWZIDNPWEHG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?

The IUPAC name of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide (CID 23029105) is N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?

The canonical SMILES for N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide is COc1ccc(Br)c(CC2CCN(CCC3CCC(NS(=O)(=O)N4CCCC4)CC3)CC2)c1.

What is the InChIKey of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?

The InChIKey is ZVAZWZIDNPWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BrN3O3S/c1-32-24-8-9-25(26)22(19-24)18-21-11-16-28(17-12-21)15-10-20-4-6-23(7-5-20)27-33(30,31)29-13-2-3-14-29/h8-9,19-21,23,27H,2-7,10-18H2,1H3.

What are the key properties of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?

N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide has a molecular weight of 542.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 23029105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).