[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate

C20H22N2O8S — CID 55418486

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESCC(OC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H22N2O8S/c1-13(18(23)21-20(2,3)4)29-19(24)14-8-10-16(11-9-14)30-31(27,28)17-7-5-6-15(12-17)22(25)26/h5-13H,1-4H3,(H,21,23)
InChIKeyLRWIIRJRZZOGFL-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.82
Rot. Bonds7

About [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate (PubChem CID 55418486) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
PubChem CID55418486
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESCC(OC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H22N2O8S/c1-13(18(23)21-20(2,3)4)29-19(24)14-8-10-16(11-9-14)30-31(27,28)17-7-5-6-15(12-17)22(25)26/h5-13H,1-4H3,(H,21,23)
InChIKeyLRWIIRJRZZOGFL-UHFFFAOYSA-N
XLogP2.82
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.82
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

4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
CID 87377213
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2669560
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate (CID 55418486) is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate is CC(OC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is LRWIIRJRZZOGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-13(18(23)21-20(2,3)4)29-19(24)14-8-10-16(11-9-14)30-31(27,28)17-7-5-6-15(12-17)22(25)26/h5-13H,1-4H3,(H,21,23).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 450.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 55418486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).