ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate

C12H15N3O5S — CID 114464529

IUPACethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C12H15N3O5S/c1-2-20-12(17)14-21(18,19)15-7-9-5-3-4-6-10(9)13-11(16)8-15/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyLUYOCBPMKUCJIG-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.43
Rot. Bonds3

About ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate

ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate (PubChem CID 114464529) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate
PubChem CID114464529
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Nameethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C12H15N3O5S/c1-2-20-12(17)14-21(18,19)15-7-9-5-3-4-6-10(9)13-11(16)8-15/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyLUYOCBPMKUCJIG-UHFFFAOYSA-N
XLogP0.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate?
The IUPAC name of ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate (CID 114464529) is ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate?
The canonical SMILES for ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate?
The InChIKey is LUYOCBPMKUCJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-2-20-12(17)14-21(18,19)15-7-9-5-3-4-6-10(9)13-11(16)8-15/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate?
ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate has a molecular weight of 313.34 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate is sourced from PubChem (CID 114464529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).