4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide

C17H16N4O4S — CID 142011728

IUPAC4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide
SMILESCc1cc2cc(NC(N)=NS(=O)(=O)c3ccc(C(N)=O)cc3)ccc2o1
InChIInChI=1S/C17H16N4O4S/c1-10-8-12-9-13(4-7-15(12)25-10)20-17(19)21-26(23,24)14-5-2-11(3-6-14)16(18)22/h2-9H,1H3,(H2,18,22)(H3,19,20,21)
InChIKeyWYFAEYVUMOBWAW-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.96
Rot. Bonds4

About 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide

4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide (PubChem CID 142011728) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide.

Molecular Properties

Compound Name4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide
PubChem CID142011728
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide
SMILESCc1cc2cc(NC(N)=NS(=O)(=O)c3ccc(C(N)=O)cc3)ccc2o1
InChIInChI=1S/C17H16N4O4S/c1-10-8-12-9-13(4-7-15(12)25-10)20-17(19)21-26(23,24)14-5-2-11(3-6-14)16(18)22/h2-9H,1H3,(H2,18,22)(H3,19,20,21)
InChIKeyWYFAEYVUMOBWAW-UHFFFAOYSA-N
XLogP1.96
TPSA140.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide?
The IUPAC name of 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide (CID 142011728) is 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide.
What is the SMILES notation for 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide?
The canonical SMILES for 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide is Cc1cc2cc(NC(N)=NS(=O)(=O)c3ccc(C(N)=O)cc3)ccc2o1.
What is the InChIKey of 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide?
The InChIKey is WYFAEYVUMOBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10-8-12-9-13(4-7-15(12)25-10)20-17(19)21-26(23,24)14-5-2-11(3-6-14)16(18)22/h2-9H,1H3,(H2,18,22)(H3,19,20,21).
What are the key properties of 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide?
4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide has a molecular weight of 372.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]sulfonylbenzamide is sourced from PubChem (CID 142011728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).