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

C13H18ClNO4S — CID 60959785

IUPAC3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO4S/c1-10(15-20(16,17)8-2-5-14)11-3-4-12-13(9-11)19-7-6-18-12/h3-4,9-10,15H,2,5-8H2,1H3
InChIKeyLMQWQCLYJBGWEE-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.07
Rot. Bonds6

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

3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide (PubChem CID 60959785) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
PubChem CID60959785
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO4S/c1-10(15-20(16,17)8-2-5-14)11-3-4-12-13(9-11)19-7-6-18-12/h3-4,9-10,15H,2,5-8H2,1H3
InChIKeyLMQWQCLYJBGWEE-UHFFFAOYSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138
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
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
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
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116815789

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide (CID 60959785) is 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide is CC(NS(=O)(=O)CCCCl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide?
The InChIKey is LMQWQCLYJBGWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-10(15-20(16,17)8-2-5-14)11-3-4-12-13(9-11)19-7-6-18-12/h3-4,9-10,15H,2,5-8H2,1H3.
What are the key properties of 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide?
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide has a molecular weight of 319.81 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 60959785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).