1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

C22H15FN6O3S — CID 18549795

IUPAC1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1cccc(F)c1NC(=O)c1nnnn1-c1ccccc1C#N
InChIInChI=1S/C22H15FN6O3S/c1-33(31,32)19-12-5-3-8-15(19)16-9-6-10-17(23)20(16)25-22(30)21-26-27-28-29(21)18-11-4-2-7-14(18)13-24/h2-12H,1H3,(H,25,30)
InChIKeyVNGHRWGAKWBKMF-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.00
Rot. Bonds5

About 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 18549795) has the molecular formula C22H15FN6O3S and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID18549795
Molecular FormulaC22H15FN6O3S
Molecular Weight462.47 g/mol
Exact Mass462.09
IUPAC Name1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1cccc(F)c1NC(=O)c1nnnn1-c1ccccc1C#N
InChIInChI=1S/C22H15FN6O3S/c1-33(31,32)19-12-5-3-8-15(19)16-9-6-10-17(23)20(16)25-22(30)21-26-27-28-29(21)18-11-4-2-7-14(18)13-24/h2-12H,1H3,(H,25,30)
InChIKeyVNGHRWGAKWBKMF-UHFFFAOYSA-N
XLogP3.00
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595254
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595255
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(6-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595256
1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
CID 21366450
1-(6-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
CID 21366490
1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
CID 54444724
1-(2-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
CID 57264518
1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
CID 91219072
1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
CID 91277224
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-(3-cyanophenyl)tetrazole-5-carboxamide
CID 53753522
1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
CID 91113239

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (CID 18549795) is 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1cccc(F)c1NC(=O)c1nnnn1-c1ccccc1C#N.
What is the InChIKey of 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is VNGHRWGAKWBKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O3S/c1-33(31,32)19-12-5-3-8-15(19)16-9-6-10-17(23)20(16)25-22(30)21-26-27-28-29(21)18-11-4-2-7-14(18)13-24/h2-12H,1H3,(H,25,30).
What are the key properties of 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 18549795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).