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

C29H43ClN4O4S — CID 67037837

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

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride (PubChem CID 67037837) has the molecular formula C29H43ClN4O4S and a molecular weight of 579.21 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride.

Molecular Properties

• Compound Name: 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
• PubChem CID: 67037837
• Molecular Formula: C29H43ClN4O4S
• Molecular Weight: 579.21 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
• SMILES: CN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
• InChI: InChI=1S/C29H42N4O4S.ClH/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);1H
• InChIKey: GKURTCDTUHMWFL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.21
LogP ≤ 5	5.85
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;hydrochloride?

The IUPAC name of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride (CID 67037837) is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride.

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

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

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

The InChIKey is GKURTCDTUHMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4S.ClH/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);1H.

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

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride has a molecular weight of 579.21 g/mol, XLogP of 5.85, 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;hydrochloride is sourced from PubChem (CID 67037837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).