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

C31H38N4O5S — CID 66814164

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

1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea (PubChem CID 66814164) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea.

Molecular Properties

• Compound Name: 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea
• PubChem CID: 66814164
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)NC4CCOCC4)c4ccccc4)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)23-34-19-15-28(16-20-34)35(27-5-3-2-4-6-27)31(36)32-25-17-21-39-22-18-25/h2-14,25,28,33H,15-23H2,1H3,(H,32,36)
• InChIKey: REFIGDMSLGWKHB-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 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea?

The IUPAC name of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea (CID 66814164) is 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea.

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

The canonical SMILES for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)NC4CCOCC4)c4ccccc4)CC3)cc2)cc1.

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

The InChIKey is REFIGDMSLGWKHB-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)23-34-19-15-28(16-20-34)35(27-5-3-2-4-6-27)31(36)32-25-17-21-39-22-18-25/h2-14,25,28,33H,15-23H2,1H3,(H,32,36).

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

1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(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 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea is sourced from PubChem (CID 66814164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).