[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C17H15ClN2O5S — CID 7992380

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5S/c1-11-12(18)5-4-6-13(11)19-16(21)9-25-17(22)10-26-15-8-3-2-7-14(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyOWFJNXKVHJFLIX-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.83
Rot. Bonds7

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992380) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992380
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5S/c1-11-12(18)5-4-6-13(11)19-16(21)9-25-17(22)10-26-15-8-3-2-7-14(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyOWFJNXKVHJFLIX-UHFFFAOYSA-N
XLogP3.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7883850
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-(2-ethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30390177
[2-(2-chloroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355317
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992380) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is Cc1c(Cl)cccc1NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is OWFJNXKVHJFLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11-12(18)5-4-6-13(11)19-16(21)9-25-17(22)10-26-15-8-3-2-7-14(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 394.84 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).