ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate

C17H16N2O6S — CID 134976705

IUPACethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6S/c1-2-25-17(20)16(12-13-6-4-3-5-7-13)18-26(23,24)15-10-8-14(9-11-15)19(21)22/h3-12,18H,2H2,1H3/b16-12+
InChIKeyYWVABBPJJMNZCA-FOWTUZBSSA-N
MW376.39 g/mol
LogP2.48
Rot. Bonds7

About ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate

ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate (PubChem CID 134976705) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate
PubChem CID134976705
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Nameethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6S/c1-2-25-17(20)16(12-13-6-4-3-5-7-13)18-26(23,24)15-10-8-14(9-11-15)19(21)22/h3-12,18H,2H2,1H3/b16-12+
InChIKeyYWVABBPJJMNZCA-FOWTUZBSSA-N
XLogP2.48
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.48
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

2-[4-(Aminosulfonyl)anilino]-2-oxoethyl 3-{4-nitrophenyl}acrylate
CID 2166037
ethyl (E)-3-[3-(p-tolylsulfonylamino)phenyl]prop-2-enoate
CID 118712491
(E)-Ethyl 3-(3-(N-phenylsulfamoyl)phenyl)acrylate
CID 53487508
Ethyl 3-[2-(p-toluenesulfonamido)phenyl]acrylate
CID 122221092
ethyl (2R)-2-(4-fluorophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 153550685
ethyl (Z)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 15811383
Ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 90811862
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate
CID 146168382
N-benzyl-N-(4-methyl-6-oxopyran-2-yl)-4-nitrobenzenesulfonamide
CID 168304481
benzyl (2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 176425589
3-(3-{[(4-Nitrophenyl)sulfonyl]amino}phenyl)acrylic acid
CID 766929

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate (CID 134976705) is ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate?
The InChIKey is YWVABBPJJMNZCA-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-2-25-17(20)16(12-13-6-4-3-5-7-13)18-26(23,24)15-10-8-14(9-11-15)19(21)22/h3-12,18H,2H2,1H3/b16-12+.
What are the key properties of ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate?
ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate has a molecular weight of 376.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 134976705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).