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

C31H46N4O4S — CID 67037786

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

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea (PubChem CID 67037786) has the molecular formula C31H46N4O4S and a molecular weight of 570.80 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
• PubChem CID: 67037786
• Molecular Formula: C31H46N4O4S
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.32
• IUPAC Name: 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
• SMILES: CCCN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C31H46N4O4S/c1-3-21-35(31(36)32-20-17-25-7-5-4-6-8-25)28-18-22-34(23-19-28)24-26-9-13-29(14-10-26)39-30-15-11-27(12-16-30)33-40(2,37)38/h9-16,25,28,33H,3-8,17-24H2,1-2H3,(H,32,36)
• InChIKey: XSYNLRVOWYGLKE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	6.21
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-propylurea?

The IUPAC name of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea (CID 67037786) is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea.

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

The canonical SMILES for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea is CCCN(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-propylurea?

The InChIKey is XSYNLRVOWYGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S/c1-3-21-35(31(36)32-20-17-25-7-5-4-6-8-25)28-18-22-34(23-19-28)24-26-9-13-29(14-10-26)39-30-15-11-27(12-16-30)33-40(2,37)38/h9-16,25,28,33H,3-8,17-24H2,1-2H3,(H,32,36).

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

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea has a molecular weight of 570.80 g/mol, XLogP of 6.21, 12 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-propylurea is sourced from PubChem (CID 67037786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).