[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate

C36H49ClN4O7S — CID 24764458

About [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate

[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate (PubChem CID 24764458) has the molecular formula C36H49ClN4O7S and a molecular weight of 717.33 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
• PubChem CID: 24764458
• Molecular Formula: C36H49ClN4O7S
• Molecular Weight: 717.33 g/mol
• Exact Mass: 716.30
• IUPAC Name: [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
• SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
• InChI: InChI=1S/C36H49ClN4O7S/c1-49(46,47)40-32-24-27(14-16-34(32)43)35(44)25-38-19-9-5-3-2-4-6-10-20-41-21-17-28(18-22-41)48-36(45)39-31-12-8-7-11-29(31)26-13-15-33(42)30(37)23-26/h7-8,11-16,23-24,28,35,38,40,42-44H,2-6,9-10,17-22,25H2,1H3,(H,39,45)/t35-/m0/s1
• InChIKey: NLEWMFKEAMXROY-DHUJRADRSA-N
• XLogP: 6.86
• TPSA: 160.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.33
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate (CID 24764458) is [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate.

What is the SMILES notation for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The canonical SMILES for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate is CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O.

What is the InChIKey of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The InChIKey is NLEWMFKEAMXROY-DHUJRADRSA-N. The full InChI is InChI=1S/C36H49ClN4O7S/c1-49(46,47)40-32-24-27(14-16-34(32)43)35(44)25-38-19-9-5-3-2-4-6-10-20-41-21-17-28(18-22-41)48-36(45)39-31-12-8-7-11-29(31)26-13-15-33(42)30(37)23-26/h7-8,11-16,23-24,28,35,38,40,42-44H,2-6,9-10,17-22,25H2,1H3,(H,39,45)/t35-/m0/s1.

What are the key properties of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate has a molecular weight of 717.33 g/mol, XLogP of 6.86, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate is sourced from PubChem (CID 24764458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).