ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate

C21H16N2O6S — CID 146168382

IUPACethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#CN(C#Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O6S/c1-2-29-21(24)10-6-7-16-22(17-15-18-8-4-3-5-9-18)30(27,28)20-13-11-19(12-14-20)23(25)26/h3-6,8-14H,2H2,1H3/b10-6+
InChIKeyQUPVTKRMDQSLGH-UXBLZVDNSA-N
MW424.43 g/mol
LogP2.67
Rot. Bonds5

About ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate

ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate (PubChem CID 146168382) has the molecular formula C21H16N2O6S and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate
PubChem CID146168382
Molecular FormulaC21H16N2O6S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Nameethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#CN(C#Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O6S/c1-2-29-21(24)10-6-7-16-22(17-15-18-8-4-3-5-9-18)30(27,28)20-13-11-19(12-14-20)23(25)26/h3-6,8-14H,2H2,1H3/b10-6+
InChIKeyQUPVTKRMDQSLGH-UXBLZVDNSA-N
XLogP2.67
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359193
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 (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate
CID 134923008
ethyl (E)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 134976705
ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 134977460
ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate
CID 164668000
N-benzyl-N-(4-methyl-6-oxopyran-2-yl)-4-nitrobenzenesulfonamide
CID 168304481
Ethyl 3-(N-benzyl4-nitrobenzenesulfonamido)propanoate
CID 5063711
ethyl 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610160
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610168

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate (CID 146168382) is ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate is CCOC(=O)/C=C/C#CN(C#Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate?
The InChIKey is QUPVTKRMDQSLGH-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H16N2O6S/c1-2-29-21(24)10-6-7-16-22(17-15-18-8-4-3-5-9-18)30(27,28)20-13-11-19(12-14-20)23(25)26/h3-6,8-14H,2H2,1H3/b10-6+.
What are the key properties of ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate?
ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate has a molecular weight of 424.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(4-nitrophenyl)sulfonyl-(2-phenylethynyl)amino]pent-2-en-4-ynoate is sourced from PubChem (CID 146168382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).