1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

C25H17BrFN5O3S — CID 21366464

IUPAC1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Br)ccc3c2)c(F)c1
InChIInChI=1S/C25H17BrFN5O3S/c1-36(34,35)23-5-3-2-4-20(23)17-8-11-22(21(27)14-17)28-25(33)24-29-30-31-32(24)19-10-7-15-12-18(26)9-6-16(15)13-19/h2-14H,1H3,(H,28,33)
InChIKeyJJHXWCFRQJEBJN-UHFFFAOYSA-N
MW566.41 g/mol
LogP5.04
Rot. Bonds5

About 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 21366464) has the molecular formula C25H17BrFN5O3S and a molecular weight of 566.41 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID21366464
Molecular FormulaC25H17BrFN5O3S
Molecular Weight566.41 g/mol
Exact Mass565.02
IUPAC Name1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Br)ccc3c2)c(F)c1
InChIInChI=1S/C25H17BrFN5O3S/c1-36(34,35)23-5-3-2-4-20(23)17-8-11-22(21(27)14-17)28-25(33)24-29-30-31-32(24)19-10-7-15-12-18(26)9-6-16(15)13-19/h2-14H,1H3,(H,28,33)
InChIKeyJJHXWCFRQJEBJN-UHFFFAOYSA-N
XLogP5.04
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (CID 21366464) is 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Br)ccc3c2)c(F)c1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is JJHXWCFRQJEBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrFN5O3S/c1-36(34,35)23-5-3-2-4-20(23)17-8-11-22(21(27)14-17)28-25(33)24-29-30-31-32(24)19-10-7-15-12-18(26)9-6-16(15)13-19/h2-14H,1H3,(H,28,33).
What are the key properties of 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 566.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 21366464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).