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

C17H13ClFNO5S — CID 140833834

IUPACN-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCC1(c2cccc(Cl)c2F)OC(NS(=O)(=O)c2ccccc2)=C(O)C1=O
InChIInChI=1S/C17H13ClFNO5S/c1-17(11-8-5-9-12(18)13(11)19)15(22)14(21)16(25-17)20-26(23,24)10-6-3-2-4-7-10/h2-9,20-21H,1H3
InChIKeyRFVAWXOJEIZWAP-UHFFFAOYSA-N
MW397.81 g/mol
LogP3.00
Rot. Bonds4

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

N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide (PubChem CID 140833834) has the molecular formula C17H13ClFNO5S and a molecular weight of 397.81 g/mol. Its IUPAC name is N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide
PubChem CID140833834
Molecular FormulaC17H13ClFNO5S
Molecular Weight397.81 g/mol
Exact Mass397.02
IUPAC NameN-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCC1(c2cccc(Cl)c2F)OC(NS(=O)(=O)c2ccccc2)=C(O)C1=O
InChIInChI=1S/C17H13ClFNO5S/c1-17(11-8-5-9-12(18)13(11)19)15(22)14(21)16(25-17)20-26(23,24)10-6-3-2-4-7-10/h2-9,20-21H,1H3
InChIKeyRFVAWXOJEIZWAP-UHFFFAOYSA-N
XLogP3.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide (CID 140833834) is N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide is CC1(c2cccc(Cl)c2F)OC(NS(=O)(=O)c2ccccc2)=C(O)C1=O.
What is the InChIKey of N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide?
The InChIKey is RFVAWXOJEIZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO5S/c1-17(11-8-5-9-12(18)13(11)19)15(22)14(21)16(25-17)20-26(23,24)10-6-3-2-4-7-10/h2-9,20-21H,1H3.
What are the key properties of N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide?
N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide has a molecular weight of 397.81 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]benzenesulfonamide is sourced from PubChem (CID 140833834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).