[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C17H14N2O7S — CID 18193937

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H14N2O7S/c1-27-15-5-3-2-4-11(15)18-16(20)8-24-17(21)10-6-13-14(26-9-25-13)7-12(10)19(22)23/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyZUDPXRISZANHOQ-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.84
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18193937) has the molecular formula C17H14N2O7S and a molecular weight of 390.37 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18193937
Molecular FormulaC17H14N2O7S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H14N2O7S/c1-27-15-5-3-2-4-11(15)18-16(20)8-24-17(21)10-6-13-14(26-9-25-13)7-12(10)19(22)23/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyZUDPXRISZANHOQ-UHFFFAOYSA-N
XLogP2.84
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29483188
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18193937) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is CSc1ccccc1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is ZUDPXRISZANHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7S/c1-27-15-5-3-2-4-11(15)18-16(20)8-24-17(21)10-6-13-14(26-9-25-13)7-12(10)19(22)23/h2-7H,8-9H2,1H3,(H,18,20).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18193937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).