2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide

C19H20ClNO6S — CID 51927498

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClNO6S/c20-16-8-13(9-17-19(16)27-6-5-26-17)10-18(22)21(11-15-2-1-4-25-15)14-3-7-28(23,24)12-14/h1-2,4,8-9,14H,3,5-7,10-12H2/t14-/m1/s1
InChIKeyCZKLDJDKUQFYCG-CQSZACIVSA-N
MW425.89 g/mol
LogP2.46
Rot. Bonds5

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 51927498) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID51927498
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClNO6S/c20-16-8-13(9-17-19(16)27-6-5-26-17)10-18(22)21(11-15-2-1-4-25-15)14-3-7-28(23,24)12-14/h1-2,4,8-9,14H,3,5-7,10-12H2/t14-/m1/s1
InChIKeyCZKLDJDKUQFYCG-CQSZACIVSA-N
XLogP2.46
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8501492
2-(4-acetamidophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51923302
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 94480600
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 51130616
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
2,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 35122106
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 33094746
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 2471363

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide (CID 51927498) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCO2)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is CZKLDJDKUQFYCG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c20-16-8-13(9-17-19(16)27-6-5-26-17)10-18(22)21(11-15-2-1-4-25-15)14-3-7-28(23,24)12-14/h1-2,4,8-9,14H,3,5-7,10-12H2/t14-/m1/s1.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 425.89 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 51927498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).