[2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid

C36H49ClN4O7S — CID 69269469

About [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid

[2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid (PubChem CID 69269469) has the molecular formula C36H49ClN4O7S and a molecular weight of 717.33 g/mol. Its IUPAC name is [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid
• PubChem CID: 69269469
• Molecular Formula: C36H49ClN4O7S
• Molecular Weight: 717.33 g/mol
• Exact Mass: 716.30
• IUPAC Name: [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid
• SMILES: CS(=O)(=O)Nc1cc([C@H](O)CNCCCCCCCCCN2CCC(N(C(=O)O)c3c(Cl)cccc3-c3ccc(O)cc3)CC2)ccc1O
• InChI: InChI=1S/C36H49ClN4O7S/c1-49(47,48)39-32-24-27(14-17-33(32)43)34(44)25-38-20-7-5-3-2-4-6-8-21-40-22-18-28(19-23-40)41(36(45)46)35-30(10-9-11-31(35)37)26-12-15-29(42)16-13-26/h9-17,24,28,34,38-39,42-44H,2-8,18-23,25H2,1H3,(H,45,46)/t34-/m1/s1
• InChIKey: MKGLGDMTMLLBDQ-UUWRZZSWSA-N
• XLogP: 6.79
• TPSA: 162.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.33
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid?

The IUPAC name of [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid (CID 69269469) is [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid is CS(=O)(=O)Nc1cc([C@H](O)CNCCCCCCCCCN2CCC(N(C(=O)O)c3c(Cl)cccc3-c3ccc(O)cc3)CC2)ccc1O.

What is the InChIKey of [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid?

The InChIKey is MKGLGDMTMLLBDQ-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H49ClN4O7S/c1-49(47,48)39-32-24-27(14-17-33(32)43)34(44)25-38-20-7-5-3-2-4-6-8-21-40-22-18-28(19-23-40)41(36(45)46)35-30(10-9-11-31(35)37)26-12-15-29(42)16-13-26/h9-17,24,28,34,38-39,42-44H,2-8,18-23,25H2,1H3,(H,45,46)/t34-/m1/s1.

What are the key properties of [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid?

[2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid has a molecular weight of 717.33 g/mol, XLogP of 6.79, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 69269469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).