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'}

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Related Compounds

7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
CID 116684826
2-(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117399289
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
CID 94038365
2-amino-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117435638
7-acetyl-2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride
CID 43118893
2-chloro-3-(2-chloro-5-methylphenyl)propanamide
CID 107627819
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 103233841
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653

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).