2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate

C28H22F3NO5S2 — CID 165436434

IUPAC2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate
SMILESCc1ccccc1C(=O)Nc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H21NO2S.CHF3O3S/c1-18-9-3-4-10-21(18)27(29)28-20-15-16-24(19(2)17-20)31-25-13-7-5-11-22(25)30-23-12-6-8-14-26(23)31;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)
InChIKeyKNMFNSUUCLUPOH-UHFFFAOYSA-N
MW573.61 g/mol
LogP6.81
Rot. Bonds3

About 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate

2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate (PubChem CID 165436434) has the molecular formula C28H22F3NO5S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate
PubChem CID165436434
Molecular FormulaC28H22F3NO5S2
Molecular Weight573.61 g/mol
Exact Mass573.09
IUPAC Name2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate
SMILESCc1ccccc1C(=O)Nc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H21NO2S.CHF3O3S/c1-18-9-3-4-10-21(18)27(29)28-20-15-16-24(19(2)17-20)31-25-13-7-5-11-22(25)30-23-12-6-8-14-26(23)31;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)
InChIKeyKNMFNSUUCLUPOH-UHFFFAOYSA-N
XLogP6.81
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate?
The IUPAC name of 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate (CID 165436434) is 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate.
What is the SMILES notation for 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate?
The canonical SMILES for 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate is Cc1ccccc1C(=O)Nc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate?
The InChIKey is KNMFNSUUCLUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S.CHF3O3S/c1-18-9-3-4-10-21(18)27(29)28-20-15-16-24(19(2)17-20)31-25-13-7-5-11-22(25)30-23-12-6-8-14-26(23)31;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7).
What are the key properties of 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate?
2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate has a molecular weight of 573.61 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methyl-4-phenoxathiin-10-ium-10-ylphenyl)benzamide;trifluoromethanesulfonate is sourced from PubChem (CID 165436434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).