2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H21Cl2N3O5S — CID 55454671

IUPAC2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21Cl2N3O5S/c1-32-9-6-16(24-20(28)14-4-3-13(22)11-15(14)23)21(29)26-25-19(27)12-2-5-17-18(10-12)31-8-7-30-17/h2-5,10-11,16H,6-9H2,1H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyFGNCJCMBKXLOAZ-UHFFFAOYSA-N
MW498.39 g/mol
LogP3.08
Rot. Bonds7

About 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55454671) has the molecular formula C21H21Cl2N3O5S and a molecular weight of 498.39 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55454671
Molecular FormulaC21H21Cl2N3O5S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC Name2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21Cl2N3O5S/c1-32-9-6-16(24-20(28)14-4-3-13(22)11-15(14)23)21(29)26-25-19(27)12-2-5-17-18(10-12)31-8-7-30-17/h2-5,10-11,16H,6-9H2,1H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyFGNCJCMBKXLOAZ-UHFFFAOYSA-N
XLogP3.08
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
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-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987573
N-[(2R)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987574
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55847460
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55454671) is 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FGNCJCMBKXLOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5S/c1-32-9-6-16(24-20(28)14-4-3-13(22)11-15(14)23)21(29)26-25-19(27)12-2-5-17-18(10-12)31-8-7-30-17/h2-5,10-11,16H,6-9H2,1H3,(H,24,28)(H,25,27)(H,26,29).
What are the key properties of 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 498.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55454671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).