[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C20H20ClN3O5S — CID 17496466

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-24(2)18(26)12-30-16-6-4-3-5-15(16)20(28)29-11-17(25)22-23-19(27)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyWHZTZZCFALZKHG-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.14
Rot. Bonds7

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 17496466) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID17496466
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-24(2)18(26)12-30-16-6-4-3-5-15(16)20(28)29-11-17(25)22-23-19(27)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyWHZTZZCFALZKHG-UHFFFAOYSA-N
XLogP2.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxybenzoate
CID 2640368
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 9324278
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926966
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066604
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 17496466) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is WHZTZZCFALZKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-24(2)18(26)12-30-16-6-4-3-5-15(16)20(28)29-11-17(25)22-23-19(27)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 449.92 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 17496466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).