bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide

C33H30Br3Cl2FN12O9S3 — CID 158782538

IUPACbis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(F)c1
InChIInChI=1S/2C11H10BrClN4O3S.C11H10BrFN4O3S/c3*1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20/h3*3-5H,1-2H3,(H,14,18)
InChIKeyIRGLTTFRZRBYNY-UHFFFAOYSA-N
MW1164.49 g/mol
LogP5.67
Rot. Bonds9

About bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide

bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide (PubChem CID 158782538) has the molecular formula C33H30Br3Cl2FN12O9S3 and a molecular weight of 1164.49 g/mol. Its IUPAC name is bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide.

Molecular Properties

Compound Namebis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
PubChem CID158782538
Molecular FormulaC33H30Br3Cl2FN12O9S3
Molecular Weight1164.49 g/mol
Exact Mass1159.83
IUPAC Namebis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(F)c1
InChIInChI=1S/2C11H10BrClN4O3S.C11H10BrFN4O3S/c3*1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20/h3*3-5H,1-2H3,(H,14,18)
InChIKeyIRGLTTFRZRBYNY-UHFFFAOYSA-N
XLogP5.67
TPSA281.85 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.49
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide?
The IUPAC name of bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide (CID 158782538) is bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide.
What is the SMILES notation for bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide?
The canonical SMILES for bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(S(C)(=O)=O)nc2Br)c(F)c1.
What is the InChIKey of bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide?
The InChIKey is IRGLTTFRZRBYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10BrClN4O3S.C11H10BrFN4O3S/c3*1-6-3-4-8(7(13)5-6)14-11(18)9-10(12)16-17(15-9)21(2,19)20/h3*3-5H,1-2H3,(H,14,18).
What are the key properties of bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide?
bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide has a molecular weight of 1164.49 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-bromo-N-(2-chloro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide);5-bromo-N-(2-fluoro-4-methylphenyl)-2-methylsulfonyltriazole-4-carboxamide is sourced from PubChem (CID 158782538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).