4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide

C31H39N5O5S — CID 66814610

About 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide

4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (PubChem CID 66814610) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
• PubChem CID: 66814610
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
• SMILES: CCCCN(C(=O)Nc1ccc(C(N)=O)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C31H39N5O5S/c1-3-4-19-36(31(38)33-25-9-7-24(8-10-25)30(32)37)27-17-20-35(21-18-27)22-23-5-13-28(14-6-23)41-29-15-11-26(12-16-29)34-42(2,39)40/h5-16,27,34H,3-4,17-22H2,1-2H3,(H2,32,37)(H,33,38)
• InChIKey: KNAKEPMLEIUAIQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (CID 66814610) is 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.

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

The canonical SMILES for 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is CCCCN(C(=O)Nc1ccc(C(N)=O)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

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

The InChIKey is KNAKEPMLEIUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-3-4-19-36(31(38)33-25-9-7-24(8-10-25)30(32)37)27-17-20-35(21-18-27)22-23-5-13-28(14-6-23)41-29-15-11-26(12-16-29)34-42(2,39)40/h5-16,27,34H,3-4,17-22H2,1-2H3,(H2,32,37)(H,33,38).

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

4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide has a molecular weight of 593.75 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is sourced from PubChem (CID 66814610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).