methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate

C17H15N3O6S — CID 20876182

IUPACmethyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C17H15N3O6S/c1-26-17(23)11-4-2-3-5-12(11)20-27(24,25)10-6-7-13-14(8-10)19-16(22)9-15(21)18-13/h2-8,20H,9H2,1H3,(H,18,21)(H,19,22)
InChIKeyUZUDNMNKHJXLDH-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.55
Rot. Bonds4

About methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate

methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate (PubChem CID 20876182) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
PubChem CID20876182
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Namemethyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C17H15N3O6S/c1-26-17(23)11-4-2-3-5-12(11)20-27(24,25)10-6-7-13-14(8-10)19-16(22)9-15(21)18-13/h2-8,20H,9H2,1H3,(H,18,21)(H,19,22)
InChIKeyUZUDNMNKHJXLDH-UHFFFAOYSA-N
XLogP1.55
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)benzoate
CID 4793271
methyl 2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
CID 126458941
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
CID 20876195
methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670
methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate
CID 43624266
methyl 2-[[4-(cyclopropanecarbonyl)phenyl]sulfonylamino]benzoate
CID 110424063
methyl 2-[(4-propan-2-yloxyphenyl)sulfonylamino]benzoate
CID 110756559
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 40798724
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 43431261
N-(2-methoxyphenyl)-4,4-dimethyl-2-oxo-1,3-dihydroquinoline-6-sulfonamide
CID 75361116
N-[2-(2-methylphenoxy)phenyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110604721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate (CID 20876182) is methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2.
What is the InChIKey of methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
The InChIKey is UZUDNMNKHJXLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-26-17(23)11-4-2-3-5-12(11)20-27(24,25)10-6-7-13-14(8-10)19-16(22)9-15(21)18-13/h2-8,20H,9H2,1H3,(H,18,21)(H,19,22).
What are the key properties of methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate has a molecular weight of 389.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate is sourced from PubChem (CID 20876182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).