S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate

C22H24N2O7S3 — CID 11386909

IUPACS-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate
SMILESCCSC(=O)/C=C/CN(C/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O7S3/c1-3-32-22(25)6-4-15-23(34(30,31)21-11-7-18(2)8-12-21)16-5-17-33(28,29)20-13-9-19(10-14-20)24(26)27/h4-14,17H,3,15-16H2,1-2H3/b6-4+,17-5+
InChIKeyFVIZRACQDBUCHF-VRQRLKGQSA-N
MW524.64 g/mol
LogP3.72
Rot. Bonds11

About S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate

S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate (PubChem CID 11386909) has the molecular formula C22H24N2O7S3 and a molecular weight of 524.64 g/mol. Its IUPAC name is S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate
PubChem CID11386909
Molecular FormulaC22H24N2O7S3
Molecular Weight524.64 g/mol
Exact Mass524.07
IUPAC NameS-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate
SMILESCCSC(=O)/C=C/CN(C/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O7S3/c1-3-32-22(25)6-4-15-23(34(30,31)21-11-7-18(2)8-12-21)16-5-17-33(28,29)20-13-9-19(10-14-20)24(26)27/h4-14,17H,3,15-16H2,1-2H3/b6-4+,17-5+
InChIKeyFVIZRACQDBUCHF-VRQRLKGQSA-N
XLogP3.72
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate
CID 101357170
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
ethanol;1-methyl-4-nitrobenzene
CID 91088173
4-methyl-N-[(2E)-4-methylpenta-2,4-dienyl]-N-(4-methylpenta-2,3-dienyl)benzenesulfonamide
CID 11681501
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate?
The IUPAC name of S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate (CID 11386909) is S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate.
What is the SMILES notation for S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate?
The canonical SMILES for S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate is CCSC(=O)/C=C/CN(C/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate?
The InChIKey is FVIZRACQDBUCHF-VRQRLKGQSA-N. The full InChI is InChI=1S/C22H24N2O7S3/c1-3-32-22(25)6-4-15-23(34(30,31)21-11-7-18(2)8-12-21)16-5-17-33(28,29)20-13-9-19(10-14-20)24(26)27/h4-14,17H,3,15-16H2,1-2H3/b6-4+,17-5+.
What are the key properties of S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate?
S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate has a molecular weight of 524.64 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate is sourced from PubChem (CID 11386909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).