2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C26H27N3O5S2 — CID 100539551

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3CC)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27N3O5S2/c1-4-28-23-15-8-19(16-24(23)35-26(28)31)27-25(30)17-29(20-9-6-18(3)7-10-20)36(32,33)22-13-11-21(12-14-22)34-5-2/h6-16H,4-5,17H2,1-3H3,(H,27,30)
InChIKeyDEYNWUOMLLKERO-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.62
Rot. Bonds9

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100539551) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100539551
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3CC)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27N3O5S2/c1-4-28-23-15-8-19(16-24(23)35-26(28)31)27-25(30)17-29(20-9-6-18(3)7-10-20)36(32,33)22-13-11-21(12-14-22)34-5-2/h6-16H,4-5,17H2,1-3H3,(H,27,30)
InChIKeyDEYNWUOMLLKERO-UHFFFAOYSA-N
XLogP4.62
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540537
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100539561
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538860
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551973
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100528118
N-(4-acetamidophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1302894
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylphenyl)acetamide
CID 30171593
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526272
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 100543680
N-(4-chlorophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1372895

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100539551) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3CC)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is DEYNWUOMLLKERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-4-28-23-15-8-19(16-24(23)35-26(28)31)27-25(30)17-29(20-9-6-18(3)7-10-20)36(32,33)22-13-11-21(12-14-22)34-5-2/h6-16H,4-5,17H2,1-3H3,(H,27,30).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 525.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100539551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).