[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate

C18H16N2O8S — CID 2669560

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N2O8S/c1-2-10-19-17(21)12-27-18(22)13-6-8-15(9-7-13)28-29(25,26)16-5-3-4-14(11-16)20(23)24/h2-9,11H,1,10,12H2,(H,19,21)
InChIKeyKRJDDTVUHHPYDA-UHFFFAOYSA-N
MW420.40 g/mol
LogP1.82
Rot. Bonds9

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate (PubChem CID 2669560) has the molecular formula C18H16N2O8S and a molecular weight of 420.40 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
PubChem CID2669560
Molecular FormulaC18H16N2O8S
Molecular Weight420.40 g/mol
Exact Mass420.06
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N2O8S/c1-2-10-19-17(21)12-27-18(22)13-6-8-15(9-7-13)28-29(25,26)16-5-3-4-14(11-16)20(23)24/h2-9,11H,1,10,12H2,(H,19,21)
InChIKeyKRJDDTVUHHPYDA-UHFFFAOYSA-N
XLogP1.82
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2665100
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 55418486
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate (CID 2669560) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate is C=CCNC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is KRJDDTVUHHPYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8S/c1-2-10-19-17(21)12-27-18(22)13-6-8-15(9-7-13)28-29(25,26)16-5-3-4-14(11-16)20(23)24/h2-9,11H,1,10,12H2,(H,19,21).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 420.40 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2669560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).