[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

C25H23BrN4O9S — CID 23851361

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)cc2)cc1
InChIInChI=1S/C25H23BrN4O9S/c1-16(31)27-17-3-10-21(11-4-17)40(36,37)29(2)18-5-8-20(9-6-18)38-15-25(33)39-14-24(32)28-23-12-7-19(30(34)35)13-22(23)26/h3-13H,14-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyXRFINQGKEUZKAP-UHFFFAOYSA-N
MW635.45 g/mol
LogP3.70
Rot. Bonds11

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23851361) has the molecular formula C25H23BrN4O9S and a molecular weight of 635.45 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23851361
Molecular FormulaC25H23BrN4O9S
Molecular Weight635.45 g/mol
Exact Mass634.04
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)cc2)cc1
InChIInChI=1S/C25H23BrN4O9S/c1-16(31)27-17-3-10-21(11-4-17)40(36,37)29(2)18-5-8-20(9-6-18)38-15-25(33)39-14-24(32)28-23-12-7-19(30(34)35)13-22(23)26/h3-13H,14-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyXRFINQGKEUZKAP-UHFFFAOYSA-N
XLogP3.70
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23733083
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23850338
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 25039582
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4830706
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23995751
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 3982898
N-[4-(dimethylsulfamoyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1416689
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46788858
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4844934

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23851361) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)cc2)cc1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is XRFINQGKEUZKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O9S/c1-16(31)27-17-3-10-21(11-4-17)40(36,37)29(2)18-5-8-20(9-6-18)38-15-25(33)39-14-24(32)28-23-12-7-19(30(34)35)13-22(23)26/h3-13H,14-15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 635.45 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23851361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).