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

C21H19N7O3S — CID 91113239

IUPAC1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
SMILESNCc1ccccc1-n1nnnc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C21H19N7O3S/c22-13-15-5-1-3-7-18(15)28-20(25-26-27-28)21(29)24-16-11-9-14(10-12-16)17-6-2-4-8-19(17)32(23,30)31/h1-12H,13,22H2,(H,24,29)(H2,23,30,31)
InChIKeyWZVUQTYGFXKZGD-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.69
Rot. Bonds6

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

1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 91113239) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID91113239
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
SMILESNCc1ccccc1-n1nnnc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C21H19N7O3S/c22-13-15-5-1-3-7-18(15)28-20(25-26-27-28)21(29)24-16-11-9-14(10-12-16)17-6-2-4-8-19(17)32(23,30)31/h1-12H,13,22H2,(H,24,29)(H2,23,30,31)
InChIKeyWZVUQTYGFXKZGD-UHFFFAOYSA-N
XLogP1.69
TPSA158.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide (CID 91113239) is 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide is NCc1ccccc1-n1nnnc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is WZVUQTYGFXKZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c22-13-15-5-1-3-7-18(15)28-20(25-26-27-28)21(29)24-16-11-9-14(10-12-16)17-6-2-4-8-19(17)32(23,30)31/h1-12H,13,22H2,(H,24,29)(H2,23,30,31).
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 91113239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).