methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate

C13H14N2O7S — CID 143782433

IUPACmethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
SMILESCOC(=O)C(C/C=C/C=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O7S/c1-22-13(17)12(4-2-3-9-16)14-23(20,21)11-7-5-10(6-8-11)15(18)19/h2-3,5-9,12,14H,4H2,1H3/b3-2+
InChIKeyPWBKTAAMZCAVAE-NSCUHMNNSA-N
MW342.33 g/mol
LogP0.56
Rot. Bonds8

About methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate

methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate (PubChem CID 143782433) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
PubChem CID143782433
Molecular FormulaC13H14N2O7S
Molecular Weight342.33 g/mol
Exact Mass342.05
IUPAC Namemethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
SMILESCOC(=O)C(C/C=C/C=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O7S/c1-22-13(17)12(4-2-3-9-16)14-23(20,21)11-7-5-10(6-8-11)15(18)19/h2-3,5-9,12,14H,4H2,1H3/b3-2+
InChIKeyPWBKTAAMZCAVAE-NSCUHMNNSA-N
XLogP0.56
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate
CID 70267291
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765015
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
CID 155717775
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate?
The IUPAC name of methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate (CID 143782433) is methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate.
What is the SMILES notation for methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate?
The canonical SMILES for methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate is COC(=O)C(C/C=C/C=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate?
The InChIKey is PWBKTAAMZCAVAE-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14N2O7S/c1-22-13(17)12(4-2-3-9-16)14-23(20,21)11-7-5-10(6-8-11)15(18)19/h2-3,5-9,12,14H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate?
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate has a molecular weight of 342.33 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate is sourced from PubChem (CID 143782433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).