2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide

C12H16ClNO4S — CID 107650846

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide
SMILESCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)CCCl
InChIInChI=1S/C12H16ClNO4S/c1-14(19(15,16)7-4-13)9-10-2-3-11-12(8-10)18-6-5-17-11/h2-3,8H,4-7,9H2,1H3
InChIKeyALAWWAZIRDASLC-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.46
Rot. Bonds5

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide (PubChem CID 107650846) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide
PubChem CID107650846
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide
SMILESCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)CCCl
InChIInChI=1S/C12H16ClNO4S/c1-14(19(15,16)7-4-13)9-10-2-3-11-12(8-10)18-6-5-17-11/h2-3,8H,4-7,9H2,1H3
InChIKeyALAWWAZIRDASLC-UHFFFAOYSA-N
XLogP1.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-difluoro-N-methylbenzenesulfonamide
CID 31392013
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 113220739
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 55559463
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,1,3-trimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 17414042
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 26943996
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-methylsulfonylbenzamide
CID 34763907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide (CID 107650846) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide is CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide?
The InChIKey is ALAWWAZIRDASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-14(19(15,16)7-4-13)9-10-2-3-11-12(8-10)18-6-5-17-11/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide is sourced from PubChem (CID 107650846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).