2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide

C16H15ClN2O6S2 — CID 23936308

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide
SMILESCc1cc(OCC(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)cc(C)c1Cl
InChIInChI=1S/C16H15ClN2O6S2/c1-10-7-12(8-11(2)16(10)17)25-9-15(20)18-19-26(21,22)13-5-3-4-6-14(13)27(19,23)24/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyOQZMQVCVYHUDQA-UHFFFAOYSA-N
MW430.89 g/mol
LogP1.76
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide (PubChem CID 23936308) has the molecular formula C16H15ClN2O6S2 and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide
PubChem CID23936308
Molecular FormulaC16H15ClN2O6S2
Molecular Weight430.89 g/mol
Exact Mass430.01
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide
SMILESCc1cc(OCC(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)cc(C)c1Cl
InChIInChI=1S/C16H15ClN2O6S2/c1-10-7-12(8-11(2)16(10)17)25-9-15(20)18-19-26(21,22)13-5-3-4-6-14(13)27(19,23)24/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyOQZMQVCVYHUDQA-UHFFFAOYSA-N
XLogP1.76
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-iodophenyl)acetamide
CID 1329877
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-phenylprop-2-ynyl)acetamide
CID 86992179
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyphenyl)acetamide
CID 776798
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 5419126
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 112979011
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 934072
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 917786
methyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methylbenzoate
CID 9349582
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136661557

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide (CID 23936308) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide is Cc1cc(OCC(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide?
The InChIKey is OQZMQVCVYHUDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S2/c1-10-7-12(8-11(2)16(10)17)25-9-15(20)18-19-26(21,22)13-5-3-4-6-14(13)27(19,23)24/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide has a molecular weight of 430.89 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)acetamide is sourced from PubChem (CID 23936308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).