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

C18H17Cl2N3O4S2 — CID 100539454

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17Cl2N3O4S2/c1-3-22-15-7-4-11(8-16(15)28-18(22)25)21-17(24)10-23(29(2,26)27)12-5-6-13(19)14(20)9-12/h4-9H,3,10H2,1-2H3,(H,21,24)
InChIKeyZJCBDSPCFPCRGY-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.79
Rot. Bonds6

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

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100539454) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100539454
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17Cl2N3O4S2/c1-3-22-15-7-4-11(8-16(15)28-18(22)25)21-17(24)10-23(29(2,26)27)12-5-6-13(19)14(20)9-12/h4-9H,3,10H2,1-2H3,(H,21,24)
InChIKeyZJCBDSPCFPCRGY-UHFFFAOYSA-N
XLogP3.79
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.79
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-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540370
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-4-propan-2-yloxyanilino)acetamide
CID 100543680
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100543692
2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539332
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538324
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538860
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 100543642
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100539454) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is ZJCBDSPCFPCRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c1-3-22-15-7-4-11(8-16(15)28-18(22)25)21-17(24)10-23(29(2,26)27)12-5-6-13(19)14(20)9-12/h4-9H,3,10H2,1-2H3,(H,21,24).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 474.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100539454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).