N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide

C14H15ClFNO5S — CID 175463080

IUPACN-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1=C(O)C(=O)C(C)(c2ccc(Cl)cc2F)O1
InChIInChI=1S/C14H15ClFNO5S/c1-4-23(20,21)17(3)13-11(18)12(19)14(2,22-13)9-6-5-8(15)7-10(9)16/h5-7,18H,4H2,1-3H3
InChIKeyWDBBYSCDBDSGMV-UHFFFAOYSA-N
MW363.79 g/mol
LogP2.30
Rot. Bonds4

About N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide

N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide (PubChem CID 175463080) has the molecular formula C14H15ClFNO5S and a molecular weight of 363.79 g/mol. Its IUPAC name is N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
PubChem CID175463080
Molecular FormulaC14H15ClFNO5S
Molecular Weight363.79 g/mol
Exact Mass363.03
IUPAC NameN-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1=C(O)C(=O)C(C)(c2ccc(Cl)cc2F)O1
InChIInChI=1S/C14H15ClFNO5S/c1-4-23(20,21)17(3)13-11(18)12(19)14(2,22-13)9-6-5-8(15)7-10(9)16/h5-7,18H,4H2,1-3H3
InChIKeyWDBBYSCDBDSGMV-UHFFFAOYSA-N
XLogP2.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
CID 174753250
[5-(2,3-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
CID 174753573
[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
CID 174753587
[5-(4-chloro-2-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834145
1-[5-(5-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833634
N-[5-(2-chloro-5-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 140833935
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983
N-(3-chlorophenyl)-N-methylethanesulfonamide
CID 118612457
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
1-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140834369
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide (CID 175463080) is N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C1=C(O)C(=O)C(C)(c2ccc(Cl)cc2F)O1.
What is the InChIKey of N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide?
The InChIKey is WDBBYSCDBDSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO5S/c1-4-23(20,21)17(3)13-11(18)12(19)14(2,22-13)9-6-5-8(15)7-10(9)16/h5-7,18H,4H2,1-3H3.
What are the key properties of N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide?
N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide has a molecular weight of 363.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 175463080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).