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

C17H16N2O5S — CID 7992397

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCc1cccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-12-5-4-6-13(9-12)18-16(20)10-24-17(21)11-25-15-8-3-2-7-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyQKIHGYQVPIEOBE-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.18
Rot. Bonds7

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

[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992397) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992397
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCc1cccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-12-5-4-6-13(9-12)18-16(20)10-24-17(21)11-25-15-8-3-2-7-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyQKIHGYQVPIEOBE-UHFFFAOYSA-N
XLogP3.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.18
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-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7883850
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895
[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
[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-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684327
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992397) is [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is Cc1cccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is QKIHGYQVPIEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-12-5-4-6-13(9-12)18-16(20)10-24-17(21)11-25-15-8-3-2-7-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 360.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).