1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

C22H14F2N6O3S — CID 91219072

IUPAC1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc(F)c(C#N)c2)c(F)c1
InChIInChI=1S/C22H14F2N6O3S/c1-34(32,33)20-5-3-2-4-16(20)13-6-9-19(18(24)11-13)26-22(31)21-27-28-29-30(21)15-7-8-17(23)14(10-15)12-25/h2-11H,1H3,(H,26,31)
InChIKeyLTFJXIMGNIFZQC-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.13
Rot. Bonds5

About 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 91219072) has the molecular formula C22H14F2N6O3S and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID91219072
Molecular FormulaC22H14F2N6O3S
Molecular Weight480.46 g/mol
Exact Mass480.08
IUPAC Name1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc(F)c(C#N)c2)c(F)c1
InChIInChI=1S/C22H14F2N6O3S/c1-34(32,33)20-5-3-2-4-16(20)13-6-9-19(18(24)11-13)26-22(31)21-27-28-29-30(21)15-7-8-17(23)14(10-15)12-25/h2-11H,1H3,(H,26,31)
InChIKeyLTFJXIMGNIFZQC-UHFFFAOYSA-N
XLogP3.13
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (CID 91219072) is 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc(F)c(C#N)c2)c(F)c1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is LTFJXIMGNIFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6O3S/c1-34(32,33)20-5-3-2-4-16(20)13-6-9-19(18(24)11-13)26-22(31)21-27-28-29-30(21)15-7-8-17(23)14(10-15)12-25/h2-11H,1H3,(H,26,31).
What are the key properties of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 480.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 91219072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).