3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea

C31H38N4O5S — CID 142688676

About 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea

3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea (PubChem CID 142688676) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea.

Molecular Properties

• Compound Name: 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea
• PubChem CID: 142688676
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)N(c4ccccc4)C4CCOCC4)CC3)cc2)cc1
• InChI: InChI=1S/C31H38N4O5S/c1-41(37,38)33-26-9-13-30(14-10-26)40-29-11-7-24(8-12-29)23-34-19-15-25(16-20-34)32-31(36)35(27-5-3-2-4-6-27)28-17-21-39-22-18-28/h2-14,25,28,33H,15-23H2,1H3,(H,32,36)
• InChIKey: NVGPRNLEXZEBES-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea (CID 142688676) is 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea.

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

The canonical SMILES for 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)N(c4ccccc4)C4CCOCC4)CC3)cc2)cc1.

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

The InChIKey is NVGPRNLEXZEBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-41(37,38)33-26-9-13-30(14-10-26)40-29-11-7-24(8-12-29)23-34-19-15-25(16-20-34)32-31(36)35(27-5-3-2-4-6-27)28-17-21-39-22-18-28/h2-14,25,28,33H,15-23H2,1H3,(H,32,36).

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

3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea has a molecular weight of 578.74 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea is sourced from PubChem (CID 142688676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).