2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide

C27H33N3O7S3 — CID 99940963

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H33N3O7S3/c1-6-37-21-9-7-20(8-10-21)30(40(34,35)23-13-11-22(38-5)12-14-23)18-27(31)28-25-17-24(15-16-26(25)36-4)39(32,33)29-19(2)3/h7-17,19,29H,6,18H2,1-5H3,(H,28,31)
InChIKeyMAXQHVIOXYUURD-UHFFFAOYSA-N
MW607.78 g/mol
LogP4.34
Rot. Bonds13

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 99940963) has the molecular formula C27H33N3O7S3 and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
PubChem CID99940963
Molecular FormulaC27H33N3O7S3
Molecular Weight607.78 g/mol
Exact Mass607.15
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H33N3O7S3/c1-6-37-21-9-7-20(8-10-21)30(40(34,35)23-13-11-22(38-5)12-14-23)18-27(31)28-25-17-24(15-16-26(25)36-4)39(32,33)29-19(2)3/h7-17,19,29H,6,18H2,1-5H3,(H,28,31)
InChIKeyMAXQHVIOXYUURD-UHFFFAOYSA-N
XLogP4.34
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide with MolForge

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43901959
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896741
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43876537
2-(4-methoxy-N-methylsulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 92676515
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43901876
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43902177
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43902428
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1320752
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43885181
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186317
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide (CID 99940963) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide is CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is MAXQHVIOXYUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7S3/c1-6-37-21-9-7-20(8-10-21)30(40(34,35)23-13-11-22(38-5)12-14-23)18-27(31)28-25-17-24(15-16-26(25)36-4)39(32,33)29-19(2)3/h7-17,19,29H,6,18H2,1-5H3,(H,28,31).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 607.78 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 99940963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).