1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide

C21H18FN7O3S — CID 54444724

IUPAC1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
SMILESNCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C21H18FN7O3S/c22-17-11-14(16-6-1-2-7-19(16)33(24,31)32)8-9-18(17)25-21(30)20-26-27-28-29(20)15-5-3-4-13(10-15)12-23/h1-11H,12,23H2,(H,25,30)(H2,24,31,32)
InChIKeyWQRRJDYZSCBNPU-UHFFFAOYSA-N
MW467.49 g/mol
LogP1.83
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 54444724) has the molecular formula C21H18FN7O3S and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID54444724
Molecular FormulaC21H18FN7O3S
Molecular Weight467.49 g/mol
Exact Mass467.12
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
SMILESNCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C21H18FN7O3S/c22-17-11-14(16-6-1-2-7-19(16)33(24,31)32)8-9-18(17)25-21(30)20-26-27-28-29(20)15-5-3-4-13(10-15)12-23/h1-11H,12,23H2,(H,25,30)(H2,24,31,32)
InChIKeyWQRRJDYZSCBNPU-UHFFFAOYSA-N
XLogP1.83
TPSA158.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide (CID 54444724) is 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide is NCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is WQRRJDYZSCBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O3S/c22-17-11-14(16-6-1-2-7-19(16)33(24,31)32)8-9-18(17)25-21(30)20-26-27-28-29(20)15-5-3-4-13(10-15)12-23/h1-11H,12,23H2,(H,25,30)(H2,24,31,32).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 54444724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).