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

C12H16ClNO4S — CID 107651412

IUPAC2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
SMILESCC(NS(=O)(=O)CCCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16ClNO4S/c1-9(14-19(15,16)7-4-13)10-2-3-11-12(8-10)18-6-5-17-11/h2-3,8-9,14H,4-7H2,1H3
InChIKeyVWJNENCYHJBUBY-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.68
Rot. Bonds5

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

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide (PubChem CID 107651412) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
PubChem CID107651412
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
SMILESCC(NS(=O)(=O)CCCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16ClNO4S/c1-9(14-19(15,16)7-4-13)10-2-3-11-12(8-10)18-6-5-17-11/h2-3,8-9,14H,4-7H2,1H3
InChIKeyVWJNENCYHJBUBY-UHFFFAOYSA-N
XLogP1.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.68
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

3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
1-(2,4-dichlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanesulfonamide
CID 133230322
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 133230316
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180
2,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 92547466
2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide
CID 133165105
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide (CID 107651412) is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide is CC(NS(=O)(=O)CCCl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
The InChIKey is VWJNENCYHJBUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9(14-19(15,16)7-4-13)10-2-3-11-12(8-10)18-6-5-17-11/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide?
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 107651412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).