3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea

C29H42N4O4S — CID 67037838

About 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea (PubChem CID 67037838) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
• PubChem CID: 67037838
• Molecular Formula: C29H42N4O4S
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.29
• IUPAC Name: 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
• SMILES: CN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C29H42N4O4S/c1-32(29(34)30-19-16-23-6-4-3-5-7-23)26-17-20-33(21-18-26)22-24-8-12-27(13-9-24)37-28-14-10-25(11-15-28)31-38(2,35)36/h8-15,23,26,31H,3-7,16-22H2,1-2H3,(H,30,34)
• InChIKey: LUNWKVMFQCJXHS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?

The IUPAC name of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea (CID 67037838) is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea.

What is the SMILES notation for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?

The canonical SMILES for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea is CN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?

The InChIKey is LUNWKVMFQCJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-32(29(34)30-19-16-23-6-4-3-5-7-23)26-17-20-33(21-18-26)22-24-8-12-27(13-9-24)37-28-14-10-25(11-15-28)31-38(2,35)36/h8-15,23,26,31H,3-7,16-22H2,1-2H3,(H,30,34).

What are the key properties of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea has a molecular weight of 542.75 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 67037838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).