[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C16H12ClFN2O7S — CID 2620458

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O7S/c1-28(25,26)14-5-2-9(6-13(14)20(23)24)16(22)27-8-15(21)19-10-3-4-12(18)11(17)7-10/h2-7H,8H2,1H3,(H,19,21)
InChIKeyCOTQRWHXDRQJSE-UHFFFAOYSA-N
MW430.80 g/mol
LogP2.59
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620458) has the molecular formula C16H12ClFN2O7S and a molecular weight of 430.80 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620458
Molecular FormulaC16H12ClFN2O7S
Molecular Weight430.80 g/mol
Exact Mass430.00
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O7S/c1-28(25,26)14-5-2-9(6-13(14)20(23)24)16(22)27-8-15(21)19-10-3-4-12(18)11(17)7-10/h2-7H,8H2,1H3,(H,19,21)
InChIKeyCOTQRWHXDRQJSE-UHFFFAOYSA-N
XLogP2.59
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620623
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514236
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620458) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is COTQRWHXDRQJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O7S/c1-28(25,26)14-5-2-9(6-13(14)20(23)24)16(22)27-8-15(21)19-10-3-4-12(18)11(17)7-10/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 430.80 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).