methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate

C11H12N2O6S — CID 177472836

IUPACmethyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S/c1-8(7-11(14)19-2)12-20(17,18)10-6-4-3-5-9(10)13(15)16/h3-7,12H,1-2H3/b8-7+
InChIKeyAEWGTSCUKIDZGT-BQYQJAHWSA-N
MW300.29 g/mol
LogP0.95
Rot. Bonds5

About methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate

methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate (PubChem CID 177472836) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
PubChem CID177472836
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Namemethyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S/c1-8(7-11(14)19-2)12-20(17,18)10-6-4-3-5-9(10)13(15)16/h3-7,12H,1-2H3/b8-7+
InChIKeyAEWGTSCUKIDZGT-BQYQJAHWSA-N
XLogP0.95
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-(methoxymethoxy)-2-nitrobenzenesulfonamide
CID 46848970
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate?
The IUPAC name of methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate (CID 177472836) is methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate is COC(=O)/C=C(\C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate?
The InChIKey is AEWGTSCUKIDZGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-8(7-11(14)19-2)12-20(17,18)10-6-4-3-5-9(10)13(15)16/h3-7,12H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate?
methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate has a molecular weight of 300.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate is sourced from PubChem (CID 177472836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).