N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide

C20H16N6O3S — CID 155516701

IUPACN-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C20H16N6O3S/c21-30(28,29)17-11-7-15(8-12-17)20(27)24-22-13-14-5-9-16(10-6-14)26-19-4-2-1-3-18(19)23-25-26/h1-13H,(H,24,27)(H2,21,28,29)/b22-13+
InChIKeyVOJMGYSMLLUBLL-LPYMAVHISA-N
MW420.45 g/mol
LogP1.83
Rot. Bonds5

About N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide

N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide (PubChem CID 155516701) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide
PubChem CID155516701
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC NameN-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C20H16N6O3S/c21-30(28,29)17-11-7-15(8-12-17)20(27)24-22-13-14-5-9-16(10-6-14)26-19-4-2-1-3-18(19)23-25-26/h1-13H,(H,24,27)(H2,21,28,29)/b22-13+
InChIKeyVOJMGYSMLLUBLL-LPYMAVHISA-N
XLogP1.83
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide?
The IUPAC name of N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide (CID 155516701) is N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide?
The canonical SMILES for N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide?
The InChIKey is VOJMGYSMLLUBLL-LPYMAVHISA-N. The full InChI is InChI=1S/C20H16N6O3S/c21-30(28,29)17-11-7-15(8-12-17)20(27)24-22-13-14-5-9-16(10-6-14)26-19-4-2-1-3-18(19)23-25-26/h1-13H,(H,24,27)(H2,21,28,29)/b22-13+.
What are the key properties of N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide?
N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide has a molecular weight of 420.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(benzotriazol-1-yl)phenyl]methylideneamino]-4-sulfamoylbenzamide is sourced from PubChem (CID 155516701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).