2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide

C26H30N2O5S2 — CID 3584895

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H30N2O5S2/c1-4-33-23-11-7-21(8-12-23)28(35(30,31)25-15-13-24(34-3)14-16-25)19-26(29)27-18-17-20-5-9-22(32-2)10-6-20/h5-16H,4,17-19H2,1-3H3,(H,27,29)
InChIKeyKLOKZAPLZJFHMR-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.37
Rot. Bonds12

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 3584895) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID3584895
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H30N2O5S2/c1-4-33-23-11-7-21(8-12-23)28(35(30,31)25-15-13-24(34-3)14-16-25)19-26(29)27-18-17-20-5-9-22(32-2)10-6-20/h5-16H,4,17-19H2,1-3H3,(H,27,29)
InChIKeyKLOKZAPLZJFHMR-UHFFFAOYSA-N
XLogP4.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3737355
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30249385
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30215078
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2865069
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(furan-2-yl)propyl]acetamide
CID 53279122
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100529906
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 1334991
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125051311
N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30227803

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 3584895) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide is CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is KLOKZAPLZJFHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-4-33-23-11-7-21(8-12-23)28(35(30,31)25-15-13-24(34-3)14-16-25)19-26(29)27-18-17-20-5-9-22(32-2)10-6-20/h5-16H,4,17-19H2,1-3H3,(H,27,29).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 514.67 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 3584895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).