[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid

C29H34F4N3O8S2+ — CID 87200222

IUPAC[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc([N+](C)(C)C)c(F)c3)cc2)cc1)C(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C28H32FN3O5S.CHF3O3S/c1-18(2)26(28(34)37-6)31-38(35,36)23-14-9-20(10-15-23)19-7-12-22(13-8-19)30-27(33)21-11-16-25(24(29)17-21)32(3,4)5;2-1(3,4)8(5,6)7/h7-18,26,31H,1-6H3;(H,5,6,7)/p+1/t26-;/m0./s1
InChIKeyRTHQWGAOBGFLDQ-SNYZSRNZSA-O
MW692.73 g/mol
LogP4.81
Rot. Bonds9

About [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid

[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid (PubChem CID 87200222) has the molecular formula C29H34F4N3O8S2+ and a molecular weight of 692.73 g/mol. Its IUPAC name is [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid
PubChem CID87200222
Molecular FormulaC29H34F4N3O8S2+
Molecular Weight692.73 g/mol
Exact Mass692.17
IUPAC Name[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc([N+](C)(C)C)c(F)c3)cc2)cc1)C(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C28H32FN3O5S.CHF3O3S/c1-18(2)26(28(34)37-6)31-38(35,36)23-14-9-20(10-15-23)19-7-12-22(13-8-19)30-27(33)21-11-16-25(24(29)17-21)32(3,4)5;2-1(3,4)8(5,6)7/h7-18,26,31H,1-6H3;(H,5,6,7)/p+1/t26-;/m0./s1
InChIKeyRTHQWGAOBGFLDQ-SNYZSRNZSA-O
XLogP4.81
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.73
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
3,4-difluoro-N-(4-propan-2-ylsulfonylphenyl)benzamide
CID 110778734
2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110815
methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 148549309
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
N-(4-acetamidophenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 27648936
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714704

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid (CID 87200222) is [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid is COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc([N+](C)(C)C)c(F)c3)cc2)cc1)C(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is RTHQWGAOBGFLDQ-SNYZSRNZSA-O. The full InChI is InChI=1S/C28H32FN3O5S.CHF3O3S/c1-18(2)26(28(34)37-6)31-38(35,36)23-14-9-20(10-15-23)19-7-12-22(13-8-19)30-27(33)21-11-16-25(24(29)17-21)32(3,4)5;2-1(3,4)8(5,6)7/h7-18,26,31H,1-6H3;(H,5,6,7)/p+1/t26-;/m0./s1.
What are the key properties of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 692.73 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87200222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).