methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate

C21H20F3N5O6S — CID 10436924

IUPACmethyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NS(C)(=O)=O)c3OC)ccc2C)nn1
InChIInChI=1S/C21H20F3N5O6S/c1-11-5-6-12(7-17(11)29-10-16(26-28-29)20(31)35-3)19(30)25-14-8-13(21(22,23)24)9-15(18(14)34-2)27-36(4,32)33/h5-10,27H,1-4H3,(H,25,30)
InChIKeyOSZZMYWVIGDKMW-UHFFFAOYSA-N
MW527.48 g/mol
LogP3.01
Rot. Bonds7

About methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate

methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate (PubChem CID 10436924) has the molecular formula C21H20F3N5O6S and a molecular weight of 527.48 g/mol. Its IUPAC name is methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
PubChem CID10436924
Molecular FormulaC21H20F3N5O6S
Molecular Weight527.48 g/mol
Exact Mass527.11
IUPAC Namemethyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NS(C)(=O)=O)c3OC)ccc2C)nn1
InChIInChI=1S/C21H20F3N5O6S/c1-11-5-6-12(7-17(11)29-10-16(26-28-29)20(31)35-3)19(30)25-14-8-13(21(22,23)24)9-15(18(14)34-2)27-36(4,32)33/h5-10,27H,1-4H3,(H,25,30)
InChIKeyOSZZMYWVIGDKMW-UHFFFAOYSA-N
XLogP3.01
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate (CID 10436924) is methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NS(C)(=O)=O)c3OC)ccc2C)nn1.
What is the InChIKey of methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The InChIKey is OSZZMYWVIGDKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O6S/c1-11-5-6-12(7-17(11)29-10-16(26-28-29)20(31)35-3)19(30)25-14-8-13(21(22,23)24)9-15(18(14)34-2)27-36(4,32)33/h5-10,27H,1-4H3,(H,25,30).
What are the key properties of methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate has a molecular weight of 527.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate is sourced from PubChem (CID 10436924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).