2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C23H21N3O4S2 — CID 100526272

IUPAC2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O4S2/c1-16-8-11-18(12-9-16)26(32(29,30)19-6-4-3-5-7-19)15-22(27)24-17-10-13-20-21(14-17)31-23(28)25(20)2/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyRXBSUNJTOKBLQU-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.74
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100526272) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100526272
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O4S2/c1-16-8-11-18(12-9-16)26(32(29,30)19-6-4-3-5-7-19)15-22(27)24-17-10-13-20-21(14-17)31-23(28)25(20)2/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyRXBSUNJTOKBLQU-UHFFFAOYSA-N
XLogP3.74
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526244
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526921
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonylanilino)acetamide
CID 100527183
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526487
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527123
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100539561
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527079
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539551
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100537930
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550862
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100526272) is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is RXBSUNJTOKBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-16-8-11-18(12-9-16)26(32(29,30)19-6-4-3-5-7-19)15-22(27)24-17-10-13-20-21(14-17)31-23(28)25(20)2/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 467.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100526272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).