[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C16H13ClN2O5S — CID 7992469

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O5S/c17-11-4-3-5-12(8-11)18-15(20)9-24-16(21)10-25-14-7-2-1-6-13(14)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyLKKNDAZUSCPZAC-UHFFFAOYSA-N
MW380.81 g/mol
LogP3.52
Rot. Bonds7

About [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992469) has the molecular formula C16H13ClN2O5S and a molecular weight of 380.81 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992469
Molecular FormulaC16H13ClN2O5S
Molecular Weight380.81 g/mol
Exact Mass380.02
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O5S/c17-11-4-3-5-12(8-11)18-15(20)9-24-16(21)10-25-14-7-2-1-6-13(14)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyLKKNDAZUSCPZAC-UHFFFAOYSA-N
XLogP3.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 53.52
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-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
[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-anilino-2-oxoethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701715
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480
N-(3-chlorophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922768
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992469) is [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is LKKNDAZUSCPZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S/c17-11-4-3-5-12(8-11)18-15(20)9-24-16(21)10-25-14-7-2-1-6-13(14)19(22)23/h1-8H,9-10H2,(H,18,20).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 380.81 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).