N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C26H30N2O4S2 — CID 43875390

IUPACN-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(C(C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H30N2O4S2/c1-5-32-23-12-8-21(9-13-23)20(3)27-26(29)18-28(22-10-6-19(2)7-11-22)34(30,31)25-16-14-24(33-4)15-17-25/h6-17,20H,5,18H2,1-4H3,(H,27,29)
InChIKeyKSAWKSDNVMDBGD-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.19
Rot. Bonds10

About N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43875390) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43875390
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(C(C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H30N2O4S2/c1-5-32-23-12-8-21(9-13-23)20(3)27-26(29)18-28(22-10-6-19(2)7-11-22)34(30,31)25-16-14-24(33-4)15-17-25/h6-17,20H,5,18H2,1-4H3,(H,27,29)
InChIKeyKSAWKSDNVMDBGD-UHFFFAOYSA-N
XLogP5.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92683234
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902515
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902340
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28573328
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43875390) is N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(C(C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is KSAWKSDNVMDBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-5-32-23-12-8-21(9-13-23)20(3)27-26(29)18-28(22-10-6-19(2)7-11-22)34(30,31)25-16-14-24(33-4)15-17-25/h6-17,20H,5,18H2,1-4H3,(H,27,29).
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 498.67 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43875390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).