3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride

C31H34ClFN4O4S2 — CID 67038865

About 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride (PubChem CID 67038865) has the molecular formula C31H34ClFN4O4S2 and a molecular weight of 645.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
• PubChem CID: 67038865
• Molecular Formula: C31H34ClFN4O4S2
• Molecular Weight: 645.22 g/mol
• Exact Mass: 644.17
• IUPAC Name: 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4cccs4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C31H33FN4O4S2.ClH/c1-42(38,39)34-26-10-14-29(15-11-26)40-28-12-4-23(5-13-28)21-35-18-16-27(17-19-35)36(22-30-3-2-20-41-30)31(37)33-25-8-6-24(32)7-9-25;/h2-15,20,27,34H,16-19,21-22H2,1H3,(H,33,37);1H
• InChIKey: OQZNEDPSXKSODE-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.22
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride (CID 67038865) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride.

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

The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4cccs4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1.Cl.

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

The InChIKey is OQZNEDPSXKSODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4S2.ClH/c1-42(38,39)34-26-10-14-29(15-11-26)40-28-12-4-23(5-13-28)21-35-18-16-27(17-19-35)36(22-30-3-2-20-41-30)31(37)33-25-8-6-24(32)7-9-25;/h2-15,20,27,34H,16-19,21-22H2,1H3,(H,33,37);1H.

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

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride has a molecular weight of 645.22 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride is sourced from PubChem (CID 67038865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).