1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

C25H18FN5O3S — CID 21366450

IUPAC1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)cc1
InChIInChI=1S/C25H18FN5O3S/c1-35(33,34)23-9-5-4-8-20(23)16-10-12-19(13-11-16)27-25(32)24-28-29-30-31(24)22-15-18-7-3-2-6-17(18)14-21(22)26/h2-15H,1H3,(H,27,32)
InChIKeyZZVOFSQDJVYHIA-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.28
Rot. Bonds5

About 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 21366450) has the molecular formula C25H18FN5O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID21366450
Molecular FormulaC25H18FN5O3S
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Name1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)cc1
InChIInChI=1S/C25H18FN5O3S/c1-35(33,34)23-9-5-4-8-20(23)16-10-12-19(13-11-16)27-25(32)24-28-29-30-31(24)22-15-18-7-3-2-6-17(18)14-21(22)26/h2-15H,1H3,(H,27,32)
InChIKeyZZVOFSQDJVYHIA-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 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (CID 21366450) is 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)cc1.
What is the InChIKey of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is ZZVOFSQDJVYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3S/c1-35(33,34)23-9-5-4-8-20(23)16-10-12-19(13-11-16)27-25(32)24-28-29-30-31(24)22-15-18-7-3-2-6-17(18)14-21(22)26/h2-15H,1H3,(H,27,32).
What are the key properties of 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-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 1-(3-fluoronaphthalen-2-yl)-N-[4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 21366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).