1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

C28H41ClN4O5S — CID 69296437

About 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 69296437) has the molecular formula C28H41ClN4O5S and a molecular weight of 581.18 g/mol. Its IUPAC name is 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• PubChem CID: 69296437
• Molecular Formula: C28H41ClN4O5S
• Molecular Weight: 581.18 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• SMILES: C=CCCN(C(=O)NCC(O)CC)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
• InChI: InChI=1S/C28H40N4O5S.ClH/c1-4-6-17-32(28(34)29-20-25(33)5-2)24-15-18-31(19-16-24)21-22-7-11-26(12-8-22)37-27-13-9-23(10-14-27)30-38(3,35)36;/h4,7-14,24-25,30,33H,1,5-6,15-21H2,2-3H3,(H,29,34);1H
• InChIKey: CZQRNFLPVXLTEM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.18
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?

The IUPAC name of 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 69296437) is 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

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

The canonical SMILES for 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is C=CCCN(C(=O)NCC(O)CC)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.

What is the InChIKey of 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?

The InChIKey is CZQRNFLPVXLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S.ClH/c1-4-6-17-32(28(34)29-20-25(33)5-2)24-15-18-31(19-16-24)21-22-7-11-26(12-8-22)37-27-13-9-23(10-14-27)30-38(3,35)36;/h4,7-14,24-25,30,33H,1,5-6,15-21H2,2-3H3,(H,29,34);1H.

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

1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 581.18 g/mol, XLogP of 4.60, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enyl-3-(2-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 69296437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).