N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C21H22Cl2N2O5S — CID 55847460

IUPACN-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22Cl2N2O5S/c1-31-9-6-17(25-20(26)15-4-2-13(22)10-16(15)23)21(27)24-7-8-28-14-3-5-18-19(11-14)30-12-29-18/h2-5,10-11,17H,6-9,12H2,1H3,(H,24,27)(H,25,26)
InChIKeyCMSIBYCCDGPCPD-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.77
Rot. Bonds10

About N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 55847460) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
PubChem CID55847460
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC NameN-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22Cl2N2O5S/c1-31-9-6-17(25-20(26)15-4-2-13(22)10-16(15)23)21(27)24-7-8-28-14-3-5-18-19(11-14)30-12-29-18/h2-5,10-11,17H,6-9,12H2,1H3,(H,24,27)(H,25,26)
InChIKeyCMSIBYCCDGPCPD-UHFFFAOYSA-N
XLogP3.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55408233
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55454671
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 55847460) is N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is CMSIBYCCDGPCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-31-9-6-17(25-20(26)15-4-2-13(22)10-16(15)23)21(27)24-7-8-28-14-3-5-18-19(11-14)30-12-29-18/h2-5,10-11,17H,6-9,12H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 485.39 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 55847460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).