N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide

C25H18FN5O3S — CID 20595254

IUPACN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3ccccc3c2)c(F)c1
InChIInChI=1S/C25H18FN5O3S/c1-35(33,34)23-9-5-4-8-20(23)18-11-13-22(21(26)15-18)27-25(32)24-28-29-30-31(24)19-12-10-16-6-2-3-7-17(16)14-19/h2-15H,1H3,(H,27,32)
InChIKeyFDJCHCWFINVWLY-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.28
Rot. Bonds5

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide (PubChem CID 20595254) has the molecular formula C25H18FN5O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
PubChem CID20595254
Molecular FormulaC25H18FN5O3S
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3ccccc3c2)c(F)c1
InChIInChI=1S/C25H18FN5O3S/c1-35(33,34)23-9-5-4-8-20(23)18-11-13-22(21(26)15-18)27-25(32)24-28-29-30-31(24)19-12-10-16-6-2-3-7-17(16)14-19/h2-15H,1H3,(H,27,32)
InChIKeyFDJCHCWFINVWLY-UHFFFAOYSA-N
XLogP4.28
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide (CID 20595254) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3ccccc3c2)c(F)c1.
What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
The InChIKey is FDJCHCWFINVWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3S/c1-35(33,34)23-9-5-4-8-20(23)18-11-13-22(21(26)15-18)27-25(32)24-28-29-30-31(24)19-12-10-16-6-2-3-7-17(16)14-19/h2-15H,1H3,(H,27,32).
What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide is sourced from PubChem (CID 20595254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).