ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate

C25H25NO4S2 — CID 155933107

IUPACethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)N(/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO4S2/c1-3-30-25(27)24(31-22-12-8-5-9-13-22)26(19-18-21-10-6-4-7-11-21)32(28,29)23-16-14-20(2)15-17-23/h4-19,24H,3H2,1-2H3/b19-18+
InChIKeyJUPKUZYOJUWLDY-VHEBQXMUSA-N
MW467.61 g/mol
LogP5.34
Rot. Bonds9

About ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate

ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate (PubChem CID 155933107) has the molecular formula C25H25NO4S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate
PubChem CID155933107
Molecular FormulaC25H25NO4S2
Molecular Weight467.61 g/mol
Exact Mass467.12
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)N(/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO4S2/c1-3-30-25(27)24(31-22-12-8-5-9-13-22)26(19-18-21-10-6-4-7-11-21)32(28,29)23-16-14-20(2)15-17-23/h4-19,24H,3H2,1-2H3/b19-18+
InChIKeyJUPKUZYOJUWLDY-VHEBQXMUSA-N
XLogP5.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate
CID 155933110
ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
CID 25198339
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
CID 132501403
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate (CID 155933107) is ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)N(/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate?
The InChIKey is JUPKUZYOJUWLDY-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H25NO4S2/c1-3-30-25(27)24(31-22-12-8-5-9-13-22)26(19-18-21-10-6-4-7-11-21)32(28,29)23-16-14-20(2)15-17-23/h4-19,24H,3H2,1-2H3/b19-18+.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate?
ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate has a molecular weight of 467.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate is sourced from PubChem (CID 155933107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).