5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole

C20H14F2N4O2S — CID 153492340

IUPAC5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole
SMILESO=S(=O)(Cc1cc(-c2ccccc2)c(F)cc1F)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C20H14F2N4O2S/c21-18-11-19(22)17(13-5-2-1-3-6-13)10-15(18)12-29(27,28)16-8-4-7-14(9-16)20-23-25-26-24-20/h1-11H,12H2,(H,23,24,25,26)
InChIKeyDSXKWIDBIMRABQ-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.79
Rot. Bonds5

About 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole

5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole (PubChem CID 153492340) has the molecular formula C20H14F2N4O2S and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole
PubChem CID153492340
Molecular FormulaC20H14F2N4O2S
Molecular Weight412.42 g/mol
Exact Mass412.08
IUPAC Name5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole
SMILESO=S(=O)(Cc1cc(-c2ccccc2)c(F)cc1F)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C20H14F2N4O2S/c21-18-11-19(22)17(13-5-2-1-3-6-13)10-15(18)12-29(27,28)16-8-4-7-14(9-16)20-23-25-26-24-20/h1-11H,12H2,(H,23,24,25,26)
InChIKeyDSXKWIDBIMRABQ-UHFFFAOYSA-N
XLogP3.79
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole (CID 153492340) is 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole is O=S(=O)(Cc1cc(-c2ccccc2)c(F)cc1F)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole?
The InChIKey is DSXKWIDBIMRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2S/c21-18-11-19(22)17(13-5-2-1-3-6-13)10-15(18)12-29(27,28)16-8-4-7-14(9-16)20-23-25-26-24-20/h1-11H,12H2,(H,23,24,25,26).
What are the key properties of 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole?
5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole has a molecular weight of 412.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 153492340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).