1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide

C22H19FN6O3S — CID 91277224

IUPAC1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccccc2CN)c(F)c1
InChIInChI=1S/C22H19FN6O3S/c1-33(31,32)20-9-5-3-7-16(20)14-10-11-18(17(23)12-14)25-22(30)21-26-27-28-29(21)19-8-4-2-6-15(19)13-24/h2-12H,13,24H2,1H3,(H,25,30)
InChIKeyNSRRPYIUCQACCB-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.58
Rot. Bonds6

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

1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 91277224) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID91277224
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccccc2CN)c(F)c1
InChIInChI=1S/C22H19FN6O3S/c1-33(31,32)20-9-5-3-7-16(20)14-10-11-18(17(23)12-14)25-22(30)21-26-27-28-29(21)19-8-4-2-6-15(19)13-24/h2-12H,13,24H2,1H3,(H,25,30)
InChIKeyNSRRPYIUCQACCB-UHFFFAOYSA-N
XLogP2.58
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide (CID 91277224) is 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccccc2CN)c(F)c1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is NSRRPYIUCQACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c1-33(31,32)20-9-5-3-7-16(20)14-10-11-18(17(23)12-14)25-22(30)21-26-27-28-29(21)19-8-4-2-6-15(19)13-24/h2-12H,13,24H2,1H3,(H,25,30).
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide?
1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 91277224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).