N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C17H16N2O6S — CID 1084227

IUPACN-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C17H16N2O6S/c1-24-13-8-7-11(9-14(13)25-2)18-16(20)10-19-17(21)12-5-3-4-6-15(12)26(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyNTDOPJQTJWWJQQ-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.49
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1084227) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID1084227
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C17H16N2O6S/c1-24-13-8-7-11(9-14(13)25-2)18-16(20)10-19-17(21)12-5-3-4-6-15(12)26(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyNTDOPJQTJWWJQQ-UHFFFAOYSA-N
XLogP1.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10344103
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-piperidinylsulfonyl)benzamide
CID 1262699
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-methoxyphenyl)propanamide
CID 1317129
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 4854007
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 9442147
4-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1272637
1,2-Benzisothiazole-2-acetamide, 6-fluoro-2,3-dihydro-N-(4-methoxyphenyl)-3-oxo-
CID 5304230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2596476
2-[2-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 44461160
N-(3,4-dimethoxyphenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 86288876
N-(3-Methoxy-phenyl)-4-(pyrrolidine-1-sulfonyl)-benzamide
CID 1164167
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-isobutylsulfamoyl-benzamide
CID 654454

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1084227) is N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is NTDOPJQTJWWJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-24-13-8-7-11(9-14(13)25-2)18-16(20)10-19-17(21)12-5-3-4-6-15(12)26(19,22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 376.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1084227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).