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

C30H38Cl2N4O4S — CID 67038778

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

1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 67038778) has the molecular formula C30H38Cl2N4O4S and a molecular weight of 621.63 g/mol. Its IUPAC name is 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• PubChem CID: 67038778
• Molecular Formula: C30H38Cl2N4O4S
• Molecular Weight: 621.63 g/mol
• Exact Mass: 620.20
• IUPAC Name: 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• SMILES: CCCCN(C(=O)Nc1cccc(Cl)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
• InChI: InChI=1S/C30H37ClN4O4S.ClH/c1-3-4-18-35(30(36)32-26-7-5-6-24(31)21-26)27-16-19-34(20-17-27)22-23-8-12-28(13-9-23)39-29-14-10-25(11-15-29)33-40(2,37)38;/h5-15,21,27,33H,3-4,16-20,22H2,1-2H3,(H,32,36);1H
• InChIKey: NYYDJZUKLFWRAI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 67038778) is 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

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

The canonical SMILES for 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is CCCCN(C(=O)Nc1cccc(Cl)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.

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

The InChIKey is NYYDJZUKLFWRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4S.ClH/c1-3-4-18-35(30(36)32-26-7-5-6-24(31)21-26)27-16-19-34(20-17-27)22-23-8-12-28(13-9-23)39-29-14-10-25(11-15-29)33-40(2,37)38;/h5-15,21,27,33H,3-4,16-20,22H2,1-2H3,(H,32,36);1H.

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

1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 621.63 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 67038778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).