7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

C11H11Cl2NO5S — CID 10991428

IUPAC7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
SMILESNC(=O)C(Cl)Cc1cc2c(cc1S(=O)(=O)Cl)OCCO2
InChIInChI=1S/C11H11Cl2NO5S/c12-7(11(14)15)3-6-4-8-9(19-2-1-18-8)5-10(6)20(13,16)17/h4-5,7H,1-3H2,(H2,14,15)
InChIKeyDJFFLVUVQSJIPK-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.02
Rot. Bonds4

About 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride (PubChem CID 10991428) has the molecular formula C11H11Cl2NO5S and a molecular weight of 340.18 g/mol. Its IUPAC name is 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride.

Molecular Properties

Compound Name7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
PubChem CID10991428
Molecular FormulaC11H11Cl2NO5S
Molecular Weight340.18 g/mol
Exact Mass338.97
IUPAC Name7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
SMILESNC(=O)C(Cl)Cc1cc2c(cc1S(=O)(=O)Cl)OCCO2
InChIInChI=1S/C11H11Cl2NO5S/c12-7(11(14)15)3-6-4-8-9(19-2-1-18-8)5-10(6)20(13,16)17/h4-5,7H,1-3H2,(H2,14,15)
InChIKeyDJFFLVUVQSJIPK-UHFFFAOYSA-N
XLogP1.02
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-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

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
The IUPAC name of 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride (CID 10991428) is 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride.
What is the SMILES notation for 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
The canonical SMILES for 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride is NC(=O)C(Cl)Cc1cc2c(cc1S(=O)(=O)Cl)OCCO2.
What is the InChIKey of 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
The InChIKey is DJFFLVUVQSJIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO5S/c12-7(11(14)15)3-6-4-8-9(19-2-1-18-8)5-10(6)20(13,16)17/h4-5,7H,1-3H2,(H2,14,15).
What are the key properties of 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride has a molecular weight of 340.18 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride is sourced from PubChem (CID 10991428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).