ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate

C25H24ClNO4S2 — CID 155933110

IUPACethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate
SMILESCCOC(=O)C(Sc1ccccc1Cl)N(/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24ClNO4S2/c1-3-31-25(28)24(32-23-12-8-7-11-22(23)26)27(18-17-20-9-5-4-6-10-20)33(29,30)21-15-13-19(2)14-16-21/h4-18,24H,3H2,1-2H3/b18-17+
InChIKeyKGZHLGFWWZOUGB-ISLYRVAYSA-N
MW502.06 g/mol
LogP5.99
Rot. Bonds9

About ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate

ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate (PubChem CID 155933110) has the molecular formula C25H24ClNO4S2 and a molecular weight of 502.06 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate
PubChem CID155933110
Molecular FormulaC25H24ClNO4S2
Molecular Weight502.06 g/mol
Exact Mass501.08
IUPAC Nameethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate
SMILESCCOC(=O)C(Sc1ccccc1Cl)N(/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24ClNO4S2/c1-3-31-25(28)24(32-23-12-8-7-11-22(23)26)27(18-17-20-9-5-4-6-10-20)33(29,30)21-15-13-19(2)14-16-21/h4-18,24H,3H2,1-2H3/b18-17+
InChIKeyKGZHLGFWWZOUGB-ISLYRVAYSA-N
XLogP5.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.99
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-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate
CID 155933107
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686677
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
N,N-dibenzyl-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891702
(2R)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100541734
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate?
The IUPAC name of ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate (CID 155933110) is ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate is CCOC(=O)C(Sc1ccccc1Cl)N(/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate?
The InChIKey is KGZHLGFWWZOUGB-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H24ClNO4S2/c1-3-31-25(28)24(32-23-12-8-7-11-22(23)26)27(18-17-20-9-5-4-6-10-20)33(29,30)21-15-13-19(2)14-16-21/h4-18,24H,3H2,1-2H3/b18-17+.
What are the key properties of ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate?
ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate has a molecular weight of 502.06 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)sulfanyl-2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]acetate is sourced from PubChem (CID 155933110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).