2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C28H33N3O8S3 — CID 43896741

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H33N3O8S3/c1-4-39-22-7-5-21(6-8-22)31(42(35,36)24-11-9-23(40-3)10-12-24)20-28(32)29-26-19-25(13-14-27(26)37-2)41(33,34)30-15-17-38-18-16-30/h5-14,19H,4,15-18,20H2,1-3H3,(H,29,32)
InChIKeyJQZUNUZKUZDLLW-UHFFFAOYSA-N
MW635.79 g/mol
LogP3.67
Rot. Bonds12

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 43896741) has the molecular formula C28H33N3O8S3 and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID43896741
Molecular FormulaC28H33N3O8S3
Molecular Weight635.79 g/mol
Exact Mass635.14
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H33N3O8S3/c1-4-39-22-7-5-21(6-8-22)31(42(35,36)24-11-9-23(40-3)10-12-24)20-28(32)29-26-19-25(13-14-27(26)37-2)41(33,34)30-15-17-38-18-16-30/h5-14,19H,4,15-18,20H2,1-3H3,(H,29,32)
InChIKeyJQZUNUZKUZDLLW-UHFFFAOYSA-N
XLogP3.67
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43893702
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892818
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 99940963
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43893310
4-(4-ethoxyphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 4688141
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892727
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892575
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43901000
4-[[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 43901012
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylsulfanylacetamide
CID 8746733

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 43896741) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is JQZUNUZKUZDLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O8S3/c1-4-39-22-7-5-21(6-8-22)31(42(35,36)24-11-9-23(40-3)10-12-24)20-28(32)29-26-19-25(13-14-27(26)37-2)41(33,34)30-15-17-38-18-16-30/h5-14,19H,4,15-18,20H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 635.79 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43896741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).