N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide

C29H44N4O4S — CID 142676608

About N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide

N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide (PubChem CID 142676608) has the molecular formula C29H44N4O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
• PubChem CID: 142676608
• Molecular Formula: C29H44N4O4S
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.31
• IUPAC Name: N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
• SMILES: CCCCNC(=O)C(CCCC)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C29H44N4O4S/c1-4-6-8-28(29(34)30-19-7-5-2)31-24-17-20-33(21-18-24)22-23-9-13-26(14-10-23)37-27-15-11-25(12-16-27)32-38(3,35)36/h9-16,24,28,31-32H,4-8,17-22H2,1-3H3,(H,30,34)
• InChIKey: WUHQQJHVYWJOQI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide?

The IUPAC name of N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide (CID 142676608) is N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide.

What is the SMILES notation for N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide?

The canonical SMILES for N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide is CCCCNC(=O)C(CCCC)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide?

The InChIKey is WUHQQJHVYWJOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O4S/c1-4-6-8-28(29(34)30-19-7-5-2)31-24-17-20-33(21-18-24)22-23-9-13-26(14-10-23)37-27-15-11-25(12-16-27)32-38(3,35)36/h9-16,24,28,31-32H,4-8,17-22H2,1-3H3,(H,30,34).

What are the key properties of N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide?

N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide has a molecular weight of 544.76 g/mol, XLogP of 4.88, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide is sourced from PubChem (CID 142676608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).