[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate

C37H41F3N2O8S2 — CID 11571350

IUPAC[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C37H41F3N2O8S2/c1-51(44,45)41-35-22-34(20-21-36(35)49-25-28-10-6-3-7-11-28)48-26-32(43)24-42(23-27-8-4-2-5-9-27)31-16-12-29(13-17-31)30-14-18-33(19-15-30)50-52(46,47)37(38,39)40/h2-11,14-15,18-22,29,31-32,41,43H,12-13,16-17,23-26H2,1H3/t29?,31?,32-/m0/s1
InChIKeyRVTGKARGJZNPNT-WAPYTIIOSA-N
MW762.87 g/mol
LogP6.83
Rot. Bonds16

About [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate

[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate (PubChem CID 11571350) has the molecular formula C37H41F3N2O8S2 and a molecular weight of 762.87 g/mol. Its IUPAC name is [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate
PubChem CID11571350
Molecular FormulaC37H41F3N2O8S2
Molecular Weight762.87 g/mol
Exact Mass762.23
IUPAC Name[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C37H41F3N2O8S2/c1-51(44,45)41-35-22-34(20-21-36(35)49-25-28-10-6-3-7-11-28)48-26-32(43)24-42(23-27-8-4-2-5-9-27)31-16-12-29(13-17-31)30-14-18-33(19-15-30)50-52(46,47)37(38,39)40/h2-11,14-15,18-22,29,31-32,41,43H,12-13,16-17,23-26H2,1H3/t29?,31?,32-/m0/s1
InChIKeyRVTGKARGJZNPNT-WAPYTIIOSA-N
XLogP6.83
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate (CID 11571350) is [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate is CS(=O)(=O)Nc1cc(OC[C@@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is RVTGKARGJZNPNT-WAPYTIIOSA-N. The full InChI is InChI=1S/C37H41F3N2O8S2/c1-51(44,45)41-35-22-34(20-21-36(35)49-25-28-10-6-3-7-11-28)48-26-32(43)24-42(23-27-8-4-2-5-9-27)31-16-12-29(13-17-31)30-14-18-33(19-15-30)50-52(46,47)37(38,39)40/h2-11,14-15,18-22,29,31-32,41,43H,12-13,16-17,23-26H2,1H3/t29?,31?,32-/m0/s1.
What are the key properties of [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate?
[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 762.87 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11571350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).