[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate

C18H19N3O8S — CID 55326630

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19N3O8S/c1-12(20-30(26,27)14-6-4-3-5-7-14)18(23)29-11-17(22)19-15-9-8-13(21(24)25)10-16(15)28-2/h3-10,12,20H,11H2,1-2H3,(H,19,22)
InChIKeyDDCCDVOPQACCIV-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.45
Rot. Bonds9

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate (PubChem CID 55326630) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
PubChem CID55326630
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19N3O8S/c1-12(20-30(26,27)14-6-4-3-5-7-14)18(23)29-11-17(22)19-15-9-8-13(21(24)25)10-16(15)28-2/h3-10,12,20H,11H2,1-2H3,(H,19,22)
InChIKeyDDCCDVOPQACCIV-UHFFFAOYSA-N
XLogP1.45
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
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'}

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
CID 52527061
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324230
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 42463282
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883403
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate (CID 55326630) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The InChIKey is DDCCDVOPQACCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-12(20-30(26,27)14-6-4-3-5-7-14)18(23)29-11-17(22)19-15-9-8-13(21(24)25)10-16(15)28-2/h3-10,12,20H,11H2,1-2H3,(H,19,22).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate has a molecular weight of 437.43 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).