1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

C30H39ClN4O5S — CID 142677054

About 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 142677054) has the molecular formula C30H39ClN4O5S and a molecular weight of 603.19 g/mol. Its IUPAC name is 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• PubChem CID: 142677054
• Molecular Formula: C30H39ClN4O5S
• Molecular Weight: 603.19 g/mol
• Exact Mass: 602.23
• IUPAC Name: 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• SMILES: CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(O)cc1.Cl
• InChI: InChI=1S/C30H38N4O5S.ClH/c1-3-4-19-34(26-9-11-27(35)12-10-26)30(36)31-24-17-20-33(21-18-24)22-23-5-13-28(14-6-23)39-29-15-7-25(8-16-29)32-40(2,37)38;/h5-16,24,32,35H,3-4,17-22H2,1-2H3,(H,31,36);1H
• InChIKey: NAGIEAGWOJZAFT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.19
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 142677054) is 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

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

The canonical SMILES for 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(O)cc1.Cl.

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

The InChIKey is NAGIEAGWOJZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S.ClH/c1-3-4-19-34(26-9-11-27(35)12-10-26)30(36)31-24-17-20-33(21-18-24)22-23-5-13-28(14-6-23)39-29-15-7-25(8-16-29)32-40(2,37)38;/h5-16,24,32,35H,3-4,17-22H2,1-2H3,(H,31,36);1H.

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

1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 603.19 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 142677054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).