4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid

C16H14N2O5S — CID 118360993

IUPAC4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid
SMILESO=C1Nc2ccccc2NC(=O)C1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N2O5S/c19-15-12(9-10-5-7-11(8-6-10)24(21,22)23)16(20)18-14-4-2-1-3-13(14)17-15/h1-8,12H,9H2,(H,17,19)(H,18,20)(H,21,22,23)
InChIKeyDCYAWNNTVRIRNI-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.68
Rot. Bonds3

About 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid

4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid (PubChem CID 118360993) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid
PubChem CID118360993
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid
SMILESO=C1Nc2ccccc2NC(=O)C1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N2O5S/c19-15-12(9-10-5-7-11(8-6-10)24(21,22)23)16(20)18-14-4-2-1-3-13(14)17-15/h1-8,12H,9H2,(H,17,19)(H,18,20)(H,21,22,23)
InChIKeyDCYAWNNTVRIRNI-UHFFFAOYSA-N
XLogP1.68
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid (CID 118360993) is 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid is O=C1Nc2ccccc2NC(=O)C1Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid?
The InChIKey is DCYAWNNTVRIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-15-12(9-10-5-7-11(8-6-10)24(21,22)23)16(20)18-14-4-2-1-3-13(14)17-15/h1-8,12H,9H2,(H,17,19)(H,18,20)(H,21,22,23).
What are the key properties of 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid?
4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid has a molecular weight of 346.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 118360993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).