5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

C13H16ClNO5S — CID 65372942

IUPAC5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
SMILESCC(C)(C)NC(=O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C13H16ClNO5S/c1-13(2,3)15-12(16)9-6-8(21(14,17)18)7-10-11(9)20-5-4-19-10/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyXECVWCINEURKDB-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.91
Rot. Bonds2

About 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride (PubChem CID 65372942) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride.

Molecular Properties

Compound Name5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
PubChem CID65372942
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
SMILESCC(C)(C)NC(=O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C13H16ClNO5S/c1-13(2,3)15-12(16)9-6-8(21(14,17)18)7-10-11(9)20-5-4-19-10/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyXECVWCINEURKDB-UHFFFAOYSA-N
XLogP1.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 65368757
5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 115408839
5-[ethyl(methyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 65371444
7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167864
3-(tert-butylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372366
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 65375407
N,N-dimethyl-7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 65373686
7-acetyl-2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride
CID 43118893
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65398604

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The IUPAC name of 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride (CID 65372942) is 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride.
What is the SMILES notation for 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The canonical SMILES for 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride is CC(C)(C)NC(=O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2.
What is the InChIKey of 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The InChIKey is XECVWCINEURKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-13(2,3)15-12(16)9-6-8(21(14,17)18)7-10-11(9)20-5-4-19-10/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride has a molecular weight of 333.79 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride is sourced from PubChem (CID 65372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).