[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate

C21H15ClN2O8S — CID 2665100

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESO=C(COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O8S/c22-15-6-8-16(9-7-15)23-20(25)13-31-21(26)14-4-10-18(11-5-14)32-33(29,30)19-3-1-2-17(12-19)24(27)28/h1-12H,13H2,(H,23,25)
InChIKeyDNRIAPIMJMUCTI-UHFFFAOYSA-N
MW490.88 g/mol
LogP3.81
Rot. Bonds8

About [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate

[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate (PubChem CID 2665100) has the molecular formula C21H15ClN2O8S and a molecular weight of 490.88 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
PubChem CID2665100
Molecular FormulaC21H15ClN2O8S
Molecular Weight490.88 g/mol
Exact Mass490.02
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESO=C(COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O8S/c22-15-6-8-16(9-7-15)23-20(25)13-31-21(26)14-4-10-18(11-5-14)32-33(29,30)19-3-1-2-17(12-19)24(27)28/h1-12H,13H2,(H,23,25)
InChIKeyDNRIAPIMJMUCTI-UHFFFAOYSA-N
XLogP3.81
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2669560
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate (CID 2665100) is [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate is O=C(COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is DNRIAPIMJMUCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O8S/c22-15-6-8-16(9-7-15)23-20(25)13-31-21(26)14-4-10-18(11-5-14)32-33(29,30)19-3-1-2-17(12-19)24(27)28/h1-12H,13H2,(H,23,25).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 490.88 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).