2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C27H29N3O4S2 — CID 100552146

IUPAC2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c2cccc(C)c2C)cc1
InChIInChI=1S/C27H29N3O4S2/c1-17(2)30-24-14-11-21(15-25(24)35-27(30)32)28-26(31)16-29(23-8-6-7-19(4)20(23)5)36(33,34)22-12-9-18(3)10-13-22/h6-15,17H,16H2,1-5H3,(H,28,31)
InChIKeyBJPRDJXMBRCPRH-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.40
Rot. Bonds7

About 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100552146) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID100552146
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC Name2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c2cccc(C)c2C)cc1
InChIInChI=1S/C27H29N3O4S2/c1-17(2)30-24-14-11-21(15-25(24)35-27(30)32)28-26(31)16-29(23-8-6-7-19(4)20(23)5)36(33,34)22-12-9-18(3)10-13-22/h6-15,17H,16H2,1-5H3,(H,28,31)
InChIKeyBJPRDJXMBRCPRH-UHFFFAOYSA-N
XLogP5.40
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550634
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550862
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550553
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550475
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552474
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552121
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526244
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551973
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)-2-methylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100537930
N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1075763
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxyphenyl)acetamide
CID 2175027

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100552146) is 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c2cccc(C)c2C)cc1.
What is the InChIKey of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is BJPRDJXMBRCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-17(2)30-24-14-11-21(15-25(24)35-27(30)32)28-26(31)16-29(23-8-6-7-19(4)20(23)5)36(33,34)22-12-9-18(3)10-13-22/h6-15,17H,16H2,1-5H3,(H,28,31).
What are the key properties of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 523.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100552146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).