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

C23H20BrN3O4S2 — CID 100526921

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H20BrN3O4S2/c1-15-6-9-19(10-7-15)33(30,31)27(18-5-3-4-16(24)12-18)14-22(28)25-17-8-11-20-21(13-17)32-23(29)26(20)2/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyUMMBDAVSEKWMSM-UHFFFAOYSA-N
MW546.47 g/mol
LogP4.50
Rot. Bonds6

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

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100526921) has the molecular formula C23H20BrN3O4S2 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100526921
Molecular FormulaC23H20BrN3O4S2
Molecular Weight546.47 g/mol
Exact Mass545.01
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H20BrN3O4S2/c1-15-6-9-19(10-7-15)33(30,31)27(18-5-3-4-16(24)12-18)14-22(28)25-17-8-11-20-21(13-17)32-23(29)26(20)2/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyUMMBDAVSEKWMSM-UHFFFAOYSA-N
XLogP4.50
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526272
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
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)-2-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526244
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527079
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonylanilino)acetamide
CID 100527183
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
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 46772656
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43907848

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100526921) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is UMMBDAVSEKWMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4S2/c1-15-6-9-19(10-7-15)33(30,31)27(18-5-3-4-16(24)12-18)14-22(28)25-17-8-11-20-21(13-17)32-23(29)26(20)2/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 546.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100526921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).