2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C15H18ClNO5S — CID 37029479

IUPAC2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)Cc2cc(Cl)cc3c2OCOC3)CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClNO5S/c1-15(2-3-23(19,20)8-15)17-13(18)6-10-4-12(16)5-11-7-21-9-22-14(10)11/h4-5H,2-3,6-9H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyXQQYBFYGOHXDSQ-HNNXBMFYSA-N
MW359.83 g/mol
LogP1.44
Rot. Bonds3

About 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 37029479) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID37029479
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Name2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)Cc2cc(Cl)cc3c2OCOC3)CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClNO5S/c1-15(2-3-23(19,20)8-15)17-13(18)6-10-4-12(16)5-11-7-21-9-22-14(10)11/h4-5H,2-3,6-9H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyXQQYBFYGOHXDSQ-HNNXBMFYSA-N
XLogP1.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 37029479) is 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)Cc2cc(Cl)cc3c2OCOC3)CCS(=O)(=O)C1.
What is the InChIKey of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is XQQYBFYGOHXDSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c1-15(2-3-23(19,20)8-15)17-13(18)6-10-4-12(16)5-11-7-21-9-22-14(10)11/h4-5H,2-3,6-9H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 359.83 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 37029479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).