[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate

C16H14ClN3O7S — CID 29338579

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H14ClN3O7S/c1-28(25,26)19-11-4-2-3-10(7-11)16(22)27-9-15(21)18-14-6-5-12(20(23)24)8-13(14)17/h2-8,19H,9H2,1H3,(H,18,21)
InChIKeyQYMAQFRVQMZVKK-UHFFFAOYSA-N
MW427.82 g/mol
LogP2.42
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 29338579) has the molecular formula C16H14ClN3O7S and a molecular weight of 427.82 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID29338579
Molecular FormulaC16H14ClN3O7S
Molecular Weight427.82 g/mol
Exact Mass427.02
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H14ClN3O7S/c1-28(25,26)19-11-4-2-3-10(7-11)16(22)27-9-15(21)18-14-6-5-12(20(23)24)8-13(14)17/h2-8,19H,9H2,1H3,(H,18,21)
InChIKeyQYMAQFRVQMZVKK-UHFFFAOYSA-N
XLogP2.42
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 41197594
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656646
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55553078
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 29338579) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is QYMAQFRVQMZVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O7S/c1-28(25,26)19-11-4-2-3-10(7-11)16(22)27-9-15(21)18-14-6-5-12(20(23)24)8-13(14)17/h2-8,19H,9H2,1H3,(H,18,21).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 427.82 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 29338579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).