1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C31H37N5O4S — CID 67037861

About 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67037861) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• PubChem CID: 67037861
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• SMILES: CCCCN(C(=O)Nc1ccc(C#N)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C31H37N5O4S/c1-3-4-19-36(31(37)33-26-9-5-24(22-32)6-10-26)28-17-20-35(21-18-28)23-25-7-13-29(14-8-25)40-30-15-11-27(12-16-30)34-41(2,38)39/h5-16,28,34H,3-4,17-21,23H2,1-2H3,(H,33,37)
• InChIKey: OLEZIUSLFLSMHI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67037861) is 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccc(C#N)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The InChIKey is OLEZIUSLFLSMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-3-4-19-36(31(37)33-26-9-5-24(22-32)6-10-26)28-17-20-35(21-18-28)23-25-7-13-29(14-8-25)40-30-15-11-27(12-16-30)34-41(2,38)39/h5-16,28,34H,3-4,17-21,23H2,1-2H3,(H,33,37).

What are the key properties of 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 575.74 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67037861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).