2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide

C13H15ClN2O5S — CID 146094613

IUPAC2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide
SMILESO=C(CCl)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H15ClN2O5S/c14-6-13(17)15-9-7-16(8-9)22(18,19)10-1-2-11-12(5-10)21-4-3-20-11/h1-2,5,9H,3-4,6-8H2,(H,15,17)
InChIKeyQEVHZZOYMPXEOM-UHFFFAOYSA-N
MW346.79 g/mol
LogP0.19
Rot. Bonds4

About 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide (PubChem CID 146094613) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide
PubChem CID146094613
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide
SMILESO=C(CCl)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H15ClN2O5S/c14-6-13(17)15-9-7-16(8-9)22(18,19)10-1-2-11-12(5-10)21-4-3-20-11/h1-2,5,9H,3-4,6-8H2,(H,15,17)
InChIKeyQEVHZZOYMPXEOM-UHFFFAOYSA-N
XLogP0.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 50.19
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

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid
CID 122017208
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 166273406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide (CID 146094613) is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide is O=C(CCl)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide?
The InChIKey is QEVHZZOYMPXEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c14-6-13(17)15-9-7-16(8-9)22(18,19)10-1-2-11-12(5-10)21-4-3-20-11/h1-2,5,9H,3-4,6-8H2,(H,15,17).
What are the key properties of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide?
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide has a molecular weight of 346.79 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 146094613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).