ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

C21H23N3O5S — CID 135781185

IUPACethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O5S/c1-4-16-19(21(25)29-5-2)20(23-18-9-7-6-8-17(18)22-16)24-30(26,27)15-12-10-14(28-3)11-13-15/h6-13,22H,4-5H2,1-3H3,(H,23,24)
InChIKeyKIZHSBCEPDYTFV-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.55
Rot. Bonds6

About ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (PubChem CID 135781185) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
PubChem CID135781185
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O5S/c1-4-16-19(21(25)29-5-2)20(23-18-9-7-6-8-17(18)22-16)24-30(26,27)15-12-10-14(28-3)11-13-15/h6-13,22H,4-5H2,1-3H3,(H,23,24)
InChIKeyKIZHSBCEPDYTFV-UHFFFAOYSA-N
XLogP3.55
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid
CID 136577221
ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16937397
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 1-(4-methoxyphenyl)-3-methylsulfonylpyrazole-5-carboxylate
CID 22318530
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
CID 46914669
ethyl 3-methyl-1,4-dihydroquinoxaline-2-carboxylate
CID 71194784
N-[(2-hydroxynaphthalen-1-yl)methylidene]-4-methoxybenzenesulfonamide
CID 148783161
2-(4-methoxyphenyl)sulfonylguanidine
CID 10775754
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (CID 135781185) is ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The InChIKey is KIZHSBCEPDYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-4-16-19(21(25)29-5-2)20(23-18-9-7-6-8-17(18)22-16)24-30(26,27)15-12-10-14(28-3)11-13-15/h6-13,22H,4-5H2,1-3H3,(H,23,24).
What are the key properties of ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 135781185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).