2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

C28H30N4O4S2 — CID 99940002

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-4-36-24-11-9-23(10-12-24)32(38(34,35)26-15-13-25(37-3)14-16-26)20-28(33)30-19-22-7-5-6-8-27(22)31-18-17-29-21(31)2/h5-18H,4,19-20H2,1-3H3,(H,30,33)
InChIKeyWXJFCRNMVWMBEG-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.81
Rot. Bonds11

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (PubChem CID 99940002) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
PubChem CID99940002
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-4-36-24-11-9-23(10-12-24)32(38(34,35)26-15-13-25(37-3)14-16-26)20-28(33)30-19-22-7-5-6-8-27(22)31-18-17-29-21(31)2/h5-18H,4,19-20H2,1-3H3,(H,30,33)
InChIKeyWXJFCRNMVWMBEG-UHFFFAOYSA-N
XLogP4.81
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 92673140
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99958072
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43905397
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305918
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99958980
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1202350
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43908480
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
2-(4-bromo-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92675154
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896749
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30227763
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 28637079

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (CID 99940002) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is WXJFCRNMVWMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-4-36-24-11-9-23(10-12-24)32(38(34,35)26-15-13-25(37-3)14-16-26)20-28(33)30-19-22-7-5-6-8-27(22)31-18-17-29-21(31)2/h5-18H,4,19-20H2,1-3H3,(H,30,33).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 550.71 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 99940002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).