4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide

C16H13BrClFN8O — CID 88987920

IUPAC4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide
SMILESC=CNc1cc(C(=O)Nc2nn[nH]n2)c(Nc2ccc(Br)cc2Cl)c(F)c1N
InChIInChI=1S/C16H13BrClFN8O/c1-2-21-11-6-8(15(28)23-16-24-26-27-25-16)14(12(19)13(11)20)22-10-4-3-7(17)5-9(10)18/h2-6,21-22H,1,20H2,(H2,23,24,25,26,27,28)
InChIKeyIGNIOUUFNTZMSB-UHFFFAOYSA-N
MW467.69 g/mol
LogP3.89
Rot. Bonds6

About 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide

4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 88987920) has the molecular formula C16H13BrClFN8O and a molecular weight of 467.69 g/mol. Its IUPAC name is 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide
PubChem CID88987920
Molecular FormulaC16H13BrClFN8O
Molecular Weight467.69 g/mol
Exact Mass466.01
IUPAC Name4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide
SMILESC=CNc1cc(C(=O)Nc2nn[nH]n2)c(Nc2ccc(Br)cc2Cl)c(F)c1N
InChIInChI=1S/C16H13BrClFN8O/c1-2-21-11-6-8(15(28)23-16-24-26-27-25-16)14(12(19)13(11)20)22-10-4-3-7(17)5-9(10)18/h2-6,21-22H,1,20H2,(H2,23,24,25,26,27,28)
InChIKeyIGNIOUUFNTZMSB-UHFFFAOYSA-N
XLogP3.89
TPSA133.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.69
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide (CID 88987920) is 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide is C=CNc1cc(C(=O)Nc2nn[nH]n2)c(Nc2ccc(Br)cc2Cl)c(F)c1N.
What is the InChIKey of 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is IGNIOUUFNTZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN8O/c1-2-21-11-6-8(15(28)23-16-24-26-27-25-16)14(12(19)13(11)20)22-10-4-3-7(17)5-9(10)18/h2-6,21-22H,1,20H2,(H2,23,24,25,26,27,28).
What are the key properties of 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide?
4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 467.69 g/mol, XLogP of 3.89, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-bromo-2-chloroanilino)-5-(ethenylamino)-3-fluoro-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 88987920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).