1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride

C29H38ClN5O5S — CID 141226491

About 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride

1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride (PubChem CID 141226491) has the molecular formula C29H38ClN5O5S and a molecular weight of 604.17 g/mol. Its IUPAC name is 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride
• PubChem CID: 141226491
• Molecular Formula: C29H38ClN5O5S
• Molecular Weight: 604.17 g/mol
• Exact Mass: 603.23
• IUPAC Name: 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride
• SMILES: CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1cc[nH]c(=O)c1.Cl
• InChI: InChI=1S/C29H37N5O5S.ClH/c1-3-4-17-34(25-13-16-30-28(35)20-25)29(36)31-23-14-18-33(19-15-23)21-22-5-9-26(10-6-22)39-27-11-7-24(8-12-27)32-40(2,37)38;/h5-13,16,20,23,32H,3-4,14-15,17-19,21H2,1-2H3,(H,30,35)(H,31,36);1H
• InChIKey: WGAOWRAWZOVDLR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 123.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.17
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride?

The IUPAC name of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride (CID 141226491) is 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride.

What is the SMILES notation for 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride?

The canonical SMILES for 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride is CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1cc[nH]c(=O)c1.Cl.

What is the InChIKey of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride?

The InChIKey is WGAOWRAWZOVDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S.ClH/c1-3-4-17-34(25-13-16-30-28(35)20-25)29(36)31-23-14-18-33(19-15-23)21-22-5-9-26(10-6-22)39-27-11-7-24(8-12-27)32-40(2,37)38;/h5-13,16,20,23,32H,3-4,14-15,17-19,21H2,1-2H3,(H,30,35)(H,31,36);1H.

What are the key properties of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride?

1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride has a molecular weight of 604.17 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride is sourced from PubChem (CID 141226491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).