[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate

C18H19N5O4S — CID 54537340

IUPAC[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate
SMILESCC(=O)ON=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C18H19N5O4S/c1-12(24)27-21-17(13-7-5-4-6-8-13)14-9-10-15-16(11-14)23(18(19)20-15)28(25,26)22(2)3/h4-11H,1-3H3,(H2,19,20)
InChIKeyZARZXVAGCFTZJF-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.59
Rot. Bonds5

About [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate

[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate (PubChem CID 54537340) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate
PubChem CID54537340
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate
SMILESCC(=O)ON=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C18H19N5O4S/c1-12(24)27-21-17(13-7-5-4-6-8-13)14-9-10-15-16(11-14)23(18(19)20-15)28(25,26)22(2)3/h4-11H,1-3H3,(H2,19,20)
InChIKeyZARZXVAGCFTZJF-UHFFFAOYSA-N
XLogP1.59
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate (CID 54537340) is [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate is CC(=O)ON=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1.
What is the InChIKey of [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate?
The InChIKey is ZARZXVAGCFTZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-12(24)27-21-17(13-7-5-4-6-8-13)14-9-10-15-16(11-14)23(18(19)20-15)28(25,26)22(2)3/h4-11H,1-3H3,(H2,19,20).
What are the key properties of [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate?
[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate has a molecular weight of 401.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 54537340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).