5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C13H14ClNO5S — CID 38833096

IUPAC5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClNO5S/c14-10-5-8(6-11-12(10)20-3-2-19-11)13(16)15-9-1-4-21(17,18)7-9/h5-6,9H,1-4,7H2,(H,15,16)/t9-/m1/s1
InChIKeyFXKKVOGOLLALCX-SECBINFHSA-N
MW331.78 g/mol
LogP1.03
Rot. Bonds2

About 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 38833096) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID38833096
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClNO5S/c14-10-5-8(6-11-12(10)20-3-2-19-11)13(16)15-9-1-4-21(17,18)7-9/h5-6,9H,1-4,7H2,(H,15,16)/t9-/m1/s1
InChIKeyFXKKVOGOLLALCX-SECBINFHSA-N
XLogP1.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810988
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951457
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951461
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 41320670
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
CID 18848405
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119459246

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 38833096) is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is FXKKVOGOLLALCX-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c14-10-5-8(6-11-12(10)20-3-2-19-11)13(16)15-9-1-4-21(17,18)7-9/h5-6,9H,1-4,7H2,(H,15,16)/t9-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 331.78 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 38833096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).