[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride

C31H36ClN3O5S — CID 141226473

About [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride

[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride (PubChem CID 141226473) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride.

Molecular Properties

• Compound Name: [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride
• PubChem CID: 141226473
• Molecular Formula: C31H36ClN3O5S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.21
• IUPAC Name: [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC#CCCc4ccccc4)C(=O)O)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C31H35N3O5S.ClH/c1-40(37,38)32-27-13-17-30(18-14-27)39-29-15-11-26(12-16-29)24-33-22-19-28(20-23-33)34(31(35)36)21-7-3-6-10-25-8-4-2-5-9-25;/h2,4-5,8-9,11-18,28,32H,6,10,19-24H2,1H3,(H,35,36);1H
• InChIKey: CUHIGNKNYOTYSQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride?

The IUPAC name of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride (CID 141226473) is [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride.

What is the SMILES notation for [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride?

The canonical SMILES for [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC#CCCc4ccccc4)C(=O)O)CC3)cc2)cc1.Cl.

What is the InChIKey of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride?

The InChIKey is CUHIGNKNYOTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S.ClH/c1-40(37,38)32-27-13-17-30(18-14-27)39-29-15-11-26(12-16-29)24-33-22-19-28(20-23-33)34(31(35)36)21-7-3-6-10-25-8-4-2-5-9-25;/h2,4-5,8-9,11-18,28,32H,6,10,19-24H2,1H3,(H,35,36);1H.

What are the key properties of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride?

[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride has a molecular weight of 598.17 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride is sourced from PubChem (CID 141226473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).