5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

C13H16ClNO5S — CID 65368757

IUPAC5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
SMILESCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C13H16ClNO5S/c1-3-8(2)15-13(16)10-6-9(21(14,17)18)7-11-12(10)20-5-4-19-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyLMWVSVXNVXVPPE-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.91
Rot. Bonds4

About 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride (PubChem CID 65368757) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride.

Molecular Properties

Compound Name5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
PubChem CID65368757
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
SMILESCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C13H16ClNO5S/c1-3-8(2)15-13(16)10-6-9(21(14,17)18)7-11-12(10)20-5-4-19-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyLMWVSVXNVXVPPE-UHFFFAOYSA-N
XLogP1.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

Analyze 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 65372942
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
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
N-[(2R)-butan-2-yl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2478774
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The IUPAC name of 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride (CID 65368757) is 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride.
What is the SMILES notation for 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The canonical SMILES for 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride is CCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2.
What is the InChIKey of 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The InChIKey is LMWVSVXNVXVPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-3-8(2)15-13(16)10-6-9(21(14,17)18)7-11-12(10)20-5-4-19-11/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride has a molecular weight of 333.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride is sourced from PubChem (CID 65368757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).