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

C18H17N3O6S — CID 20876195

IUPACethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIInChI=1S/C18H17N3O6S/c1-2-27-18(24)11-3-5-12(6-4-11)21-28(25,26)13-7-8-14-15(9-13)20-17(23)10-16(22)19-14/h3-9,21H,2,10H2,1H3,(H,19,22)(H,20,23)
InChIKeyWCRUSOLQRRVDRB-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.94
Rot. Bonds5

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

ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate (PubChem CID 20876195) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
PubChem CID20876195
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIInChI=1S/C18H17N3O6S/c1-2-27-18(24)11-3-5-12(6-4-11)21-28(25,26)13-7-8-14-15(9-13)20-17(23)10-16(22)19-14/h3-9,21H,2,10H2,1H3,(H,19,22)(H,20,23)
InChIKeyWCRUSOLQRRVDRB-UHFFFAOYSA-N
XLogP1.94
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.94
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

ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
5-[(4-ethoxycarbonylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 25037422
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N,N-dimethyl-4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]benzamide
CID 24580874
methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
CID 20876182
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
CID 18592806
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]benzamide
CID 7586418

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate (CID 20876195) is ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1.
What is the InChIKey of ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
The InChIKey is WCRUSOLQRRVDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-2-27-18(24)11-3-5-12(6-4-11)21-28(25,26)13-7-8-14-15(9-13)20-17(23)10-16(22)19-14/h3-9,21H,2,10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate?
ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate has a molecular weight of 403.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate is sourced from PubChem (CID 20876195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).