(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H19NO5S — CID 93275715

IUPAC(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c1-10-14(21-13-6-4-3-5-12(13)20-10)15(17)16(2)11-7-8-22(18,19)9-11/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14+/m0/s1
InChIKeyXIPNSGNEXFTFQM-MISXGVKJSA-N
MW325.39 g/mol
LogP0.86
Rot. Bonds2

About (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 93275715) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID93275715
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c1-10-14(21-13-6-4-3-5-12(13)20-10)15(17)16(2)11-7-8-22(18,19)9-11/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14+/m0/s1
InChIKeyXIPNSGNEXFTFQM-MISXGVKJSA-N
XLogP0.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide 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

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43053951
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-9H-xanthene-9-carboxamide
CID 9344377
N,2-dimethyl-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 112818417
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928652
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928653
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,3,4-tetrahydroquinoxaline-2-carboxamide
CID 107356032
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 93275715) is (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XIPNSGNEXFTFQM-MISXGVKJSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10-14(21-13-6-4-3-5-12(13)20-10)15(17)16(2)11-7-8-22(18,19)9-11/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14+/m0/s1.
What are the key properties of (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 93275715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).