N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide

C21H25N3O4S2 — CID 100543692

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H25N3O4S2/c1-6-23-17-8-7-16(11-18(17)29-21(23)26)22-19(25)12-24(30(5,27)28)20-14(3)9-13(2)10-15(20)4/h7-11H,6,12H2,1-5H3,(H,22,25)
InChIKeyMYFUZLJFNGMPLI-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.41
Rot. Bonds6

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 100543692) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
PubChem CID100543692
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H25N3O4S2/c1-6-23-17-8-7-16(11-18(17)29-21(23)26)22-19(25)12-24(30(5,27)28)20-14(3)9-13(2)10-15(20)4/h7-11H,6,12H2,1-5H3,(H,22,25)
InChIKeyMYFUZLJFNGMPLI-UHFFFAOYSA-N
XLogP3.41
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539001
2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539332
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539454
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540370
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 100543680
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100541059
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 100543642
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100537930
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100539561
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539551
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,4,6-trimethylbenzenesulfonamide
CID 50800094

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide (CID 100543692) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is MYFUZLJFNGMPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-6-23-17-8-7-16(11-18(17)29-21(23)26)22-19(25)12-24(30(5,27)28)20-14(3)9-13(2)10-15(20)4/h7-11H,6,12H2,1-5H3,(H,22,25).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 447.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 100543692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).