N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide

C27H37N5O5S — CID 66786158

About N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide

N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide (PubChem CID 66786158) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide
• PubChem CID: 66786158
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)CNS(=O)(=O)c3cccc(OC)c3)C2)nc2ccccc21
• InChI: InChI=1S/C27H37N5O5S/c1-36-15-7-14-32-25-12-4-3-11-24(25)30-27(32)20-8-6-13-31(19-20)26(33)16-21(28)18-29-38(34,35)23-10-5-9-22(17-23)37-2/h3-5,9-12,17,20-21,29H,6-8,13-16,18-19,28H2,1-2H3
• InChIKey: WBYVGQMEOHQIQE-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide?

The IUPAC name of N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide (CID 66786158) is N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide is COCCCn1c(C2CCCN(C(=O)CC(N)CNS(=O)(=O)c3cccc(OC)c3)C2)nc2ccccc21.

What is the InChIKey of N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide?

The InChIKey is WBYVGQMEOHQIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-36-15-7-14-32-25-12-4-3-11-24(25)30-27(32)20-8-6-13-31(19-20)26(33)16-21(28)18-29-38(34,35)23-10-5-9-22(17-23)37-2/h3-5,9-12,17,20-21,29H,6-8,13-16,18-19,28H2,1-2H3.

What are the key properties of N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide?

N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide has a molecular weight of 543.69 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 66786158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).