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

C18H18BrN3O4S2 — CID 100539332

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21
InChIInChI=1S/C18H18BrN3O4S2/c1-3-21-15-9-8-12(10-16(15)27-18(21)24)20-17(23)11-22(28(2,25)26)14-7-5-4-6-13(14)19/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyUUAGUIRTFBPUEP-UHFFFAOYSA-N
MW484.40 g/mol
LogP3.25
Rot. Bonds6

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

2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100539332) has the molecular formula C18H18BrN3O4S2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100539332
Molecular FormulaC18H18BrN3O4S2
Molecular Weight484.40 g/mol
Exact Mass482.99
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21
InChIInChI=1S/C18H18BrN3O4S2/c1-3-21-15-9-8-12(10-16(15)27-18(21)24)20-17(23)11-22(28(2,25)26)14-7-5-4-6-13(14)19/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyUUAGUIRTFBPUEP-UHFFFAOYSA-N
XLogP3.25
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 53.25
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
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 100543642
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100543692
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539454
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100537930
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
2-(2-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527490
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonylanilino)acetamide
CID 100527183
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035
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-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100539332) is 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is UUAGUIRTFBPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S2/c1-3-21-15-9-8-12(10-16(15)27-18(21)24)20-17(23)11-22(28(2,25)26)14-7-5-4-6-13(14)19/h4-10H,3,11H2,1-2H3,(H,20,23).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 484.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).