N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide

C13H14ClNO5S — CID 140681894

IUPACN-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1(c2ccc(Cl)cc2)OC(C)=C(O)C1=O
InChIInChI=1S/C13H14ClNO5S/c1-3-21(18,19)15-13(9-4-6-10(14)7-5-9)12(17)11(16)8(2)20-13/h4-7,15-16H,3H2,1-2H3
InChIKeyHHRZRDGZMZKXFE-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.82
Rot. Bonds4

About N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide

N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide (PubChem CID 140681894) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide
PubChem CID140681894
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC NameN-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1(c2ccc(Cl)cc2)OC(C)=C(O)C1=O
InChIInChI=1S/C13H14ClNO5S/c1-3-21(18,19)15-13(9-4-6-10(14)7-5-9)12(17)11(16)8(2)20-13/h4-7,15-16H,3H2,1-2H3
InChIKeyHHRZRDGZMZKXFE-UHFFFAOYSA-N
XLogP1.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 140833597
N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 140833741
2-(4-chlorophenyl)-4-[[ethylsulfonyl]oxy]-5-amino-3(2H)-furanone
CID 73506254
2-(4-chlorophenyl)-4-[[1-propylsulfonyl]oxy]-5-amino-3(2H)-furanone
CID 73506255
2-(4-chlorophenyl)-4-[[2-propylsulfonyl]oxy]-5-amino-3(2H)-furanone
CID 73506256
2-(4-chlorophenyl)-4-[[1-butylsulfonyl]oxy]-5-amino-3(2H)-furanone
CID 73506257
N-[5-(4-chlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]methanesulfonamide
CID 118262095
N-[5-(4-chlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 118262096
[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate
CID 135212750
[5-(4-Chlorophenyl)-5-(ethylsulfonylamino)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681884
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]benzenesulfonamide
CID 140681887
[5-(4-Chlorophenyl)-5-(methanesulfonamido)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681889

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide (CID 140681894) is N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide is CCS(=O)(=O)NC1(c2ccc(Cl)cc2)OC(C)=C(O)C1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide?
The InChIKey is HHRZRDGZMZKXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-3-21(18,19)15-13(9-4-6-10(14)7-5-9)12(17)11(16)8(2)20-13/h4-7,15-16H,3H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide?
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide has a molecular weight of 331.78 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]ethanesulfonamide is sourced from PubChem (CID 140681894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).