7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide

C16H19ClN2O6S — CID 41320670

IUPAC7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H19ClN2O6S/c1-2-19(7-14(20)18-11-3-4-26(22,23)8-11)16(21)10-5-12(17)15-13(6-10)24-9-25-15/h5-6,11H,2-4,7-9H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyGAKUMWZGCMGXMI-LLVKDONJSA-N
MW402.86 g/mol
LogP0.83
Rot. Bonds5

About 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 41320670) has the molecular formula C16H19ClN2O6S and a molecular weight of 402.86 g/mol. Its IUPAC name is 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
PubChem CID41320670
Molecular FormulaC16H19ClN2O6S
Molecular Weight402.86 g/mol
Exact Mass402.07
IUPAC Name7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H19ClN2O6S/c1-2-19(7-14(20)18-11-3-4-26(22,23)8-11)16(21)10-5-12(17)15-13(6-10)24-9-25-15/h5-6,11H,2-4,7-9H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyGAKUMWZGCMGXMI-LLVKDONJSA-N
XLogP0.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

[(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
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42909124
2-(3,4-dichlorophenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094565
2-(3,4-dichlorophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094568
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4846366
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41236063
2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62818777
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 41137277

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide (CID 41320670) is 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide is CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is GAKUMWZGCMGXMI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClN2O6S/c1-2-19(7-14(20)18-11-3-4-26(22,23)8-11)16(21)10-5-12(17)15-13(6-10)24-9-25-15/h5-6,11H,2-4,7-9H2,1H3,(H,18,20)/t11-/m1/s1.
What are the key properties of 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 402.86 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41320670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).