[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate

C16H17Cl2NO6S — CID 174753587

IUPAC[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCS(=O)(=O)N(C)C1=C(OC(C)=O)C(=O)C(C)(c2cc(Cl)cc(Cl)c2)O1
InChIInChI=1S/C16H17Cl2NO6S/c1-5-26(22,23)19(4)15-13(24-9(2)20)14(21)16(3,25-15)10-6-11(17)8-12(18)7-10/h6-8H,5H2,1-4H3
InChIKeyLETKWLQGSXJBDT-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.82
Rot. Bonds5

About [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate

[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 174753587) has the molecular formula C16H17Cl2NO6S and a molecular weight of 422.29 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID174753587
Molecular FormulaC16H17Cl2NO6S
Molecular Weight422.29 g/mol
Exact Mass421.02
IUPAC Name[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCS(=O)(=O)N(C)C1=C(OC(C)=O)C(=O)C(C)(c2cc(Cl)cc(Cl)c2)O1
InChIInChI=1S/C16H17Cl2NO6S/c1-5-26(22,23)19(4)15-13(24-9(2)20)14(21)16(3,25-15)10-6-11(17)8-12(18)7-10/h6-8H,5H2,1-4H3
InChIKeyLETKWLQGSXJBDT-UHFFFAOYSA-N
XLogP2.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate (CID 174753587) is [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate is CCS(=O)(=O)N(C)C1=C(OC(C)=O)C(=O)C(C)(c2cc(Cl)cc(Cl)c2)O1.
What is the InChIKey of [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is LETKWLQGSXJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO6S/c1-5-26(22,23)19(4)15-13(24-9(2)20)14(21)16(3,25-15)10-6-11(17)8-12(18)7-10/h6-8H,5H2,1-4H3.
What are the key properties of [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 422.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 174753587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).