N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide

C22H17ClFN3O4S — CID 171350072

IUPACN-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide
SMILESCc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3Cl)ccc2[nH]c1=O
InChIInChI=1S/C22H17ClFN3O4S/c1-12-22(28)26-18-6-3-13(9-19(18)25-12)16-11-15(27-32(2,29)30)5-8-20(16)31-21-7-4-14(24)10-17(21)23/h3-11,27H,1-2H3,(H,26,28)
InChIKeyALRNBRMAJDJVLA-UHFFFAOYSA-N
MW473.91 g/mol
LogP4.85
Rot. Bonds5

About N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide

N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide (PubChem CID 171350072) has the molecular formula C22H17ClFN3O4S and a molecular weight of 473.91 g/mol. Its IUPAC name is N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide
PubChem CID171350072
Molecular FormulaC22H17ClFN3O4S
Molecular Weight473.91 g/mol
Exact Mass473.06
IUPAC NameN-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide
SMILESCc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3Cl)ccc2[nH]c1=O
InChIInChI=1S/C22H17ClFN3O4S/c1-12-22(28)26-18-6-3-13(9-19(18)25-12)16-11-15(27-32(2,29)30)5-8-20(16)31-21-7-4-14(24)10-17(21)23/h3-11,27H,1-2H3,(H,26,28)
InChIKeyALRNBRMAJDJVLA-UHFFFAOYSA-N
XLogP4.85
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide (CID 171350072) is N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide is Cc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3Cl)ccc2[nH]c1=O.
What is the InChIKey of N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide?
The InChIKey is ALRNBRMAJDJVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4S/c1-12-22(28)26-18-6-3-13(9-19(18)25-12)16-11-15(27-32(2,29)30)5-8-20(16)31-21-7-4-14(24)10-17(21)23/h3-11,27H,1-2H3,(H,26,28).
What are the key properties of N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide?
N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide has a molecular weight of 473.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 171350072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).