ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate

C18H21N3O5S — CID 53182855

IUPACethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-3-26-18(23)13-5-7-14(8-6-13)19-27(24,25)15-11-16-17(22)20(2)9-4-10-21(16)12-15/h5-8,11-12,19H,3-4,9-10H2,1-2H3
InChIKeyQHPLFULFIFRLLK-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.94
Rot. Bonds5

About ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate

ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate (PubChem CID 53182855) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
PubChem CID53182855
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nameethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-3-26-18(23)13-5-7-14(8-6-13)19-27(24,25)15-11-16-17(22)20(2)9-4-10-21(16)12-15/h5-8,11-12,19H,3-4,9-10H2,1-2H3
InChIKeyQHPLFULFIFRLLK-UHFFFAOYSA-N
XLogP1.94
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179626
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182925
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
2-ethyl-N-(4-methylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179650
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
5-[(4-ethoxycarbonylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 25037422
N-(3,4-dimethylphenyl)-2-ethyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179662
ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
CID 20876195
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
CID 18592806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate (CID 53182855) is ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)cc1.
What is the InChIKey of ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate?
The InChIKey is QHPLFULFIFRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-26-18(23)13-5-7-14(8-6-13)19-27(24,25)15-11-16-17(22)20(2)9-4-10-21(16)12-15/h5-8,11-12,19H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate?
ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate is sourced from PubChem (CID 53182855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).