2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide

C12H16ClNO4S — CID 113220739

IUPAC2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
SMILESO=S(=O)(CCCl)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16ClNO4S/c13-4-8-19(15,16)14-5-3-10-1-2-11-12(9-10)18-7-6-17-11/h1-2,9,14H,3-8H2
InChIKeyJQARSEMBPDMYRK-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.16
Rot. Bonds6

About 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide

2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide (PubChem CID 113220739) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
PubChem CID113220739
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
SMILESO=S(=O)(CCCl)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16ClNO4S/c13-4-8-19(15,16)14-5-3-10-1-2-11-12(9-10)18-7-6-17-11/h1-2,9,14H,3-8H2
InChIKeyJQARSEMBPDMYRK-UHFFFAOYSA-N
XLogP1.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-(2-fluorophenyl)ethanesulfonamide
CID 110312242
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide
CID 107650846
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110606554
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1-sulfonamide
CID 47371399
4-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43008808
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110792439
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(2-methylphenyl)methanesulfonamide
CID 110314204

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide (CID 113220739) is 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide is O=S(=O)(CCCl)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
The InChIKey is JQARSEMBPDMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c13-4-8-19(15,16)14-5-3-10-1-2-11-12(9-10)18-7-6-17-11/h1-2,9,14H,3-8H2.
What are the key properties of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 113220739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).