[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

C26H27N3O10S — CID 23733083

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1
InChIInChI=1S/C26H27N3O10S/c1-4-37-20-10-12-22(13-11-20)40(34,35)28(2)18-5-8-21(9-6-18)38-17-26(31)39-16-25(30)27-23-15-19(29(32)33)7-14-24(23)36-3/h5-15H,4,16-17H2,1-3H3,(H,27,30)
InChIKeyQQXVYDCMDBHUKH-UHFFFAOYSA-N
MW573.58 g/mol
LogP3.39
Rot. Bonds13

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23733083) has the molecular formula C26H27N3O10S and a molecular weight of 573.58 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23733083
Molecular FormulaC26H27N3O10S
Molecular Weight573.58 g/mol
Exact Mass573.14
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1
InChIInChI=1S/C26H27N3O10S/c1-4-37-20-10-12-22(13-11-20)40(34,35)28(2)18-5-8-21(9-6-18)38-17-26(31)39-16-25(30)27-23-15-19(29(32)33)7-14-24(23)36-3/h5-15H,4,16-17H2,1-3H3,(H,27,30)
InChIKeyQQXVYDCMDBHUKH-UHFFFAOYSA-N
XLogP3.39
TPSA163.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate 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-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23995751
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23851361
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4830706
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methoxy-5-methylphenyl)acetamide
CID 17247048
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17359381

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23733083) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is QQXVYDCMDBHUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O10S/c1-4-37-20-10-12-22(13-11-20)40(34,35)28(2)18-5-8-21(9-6-18)38-17-26(31)39-16-25(30)27-23-15-19(29(32)33)7-14-24(23)36-3/h5-15H,4,16-17H2,1-3H3,(H,27,30).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 573.58 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23733083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).