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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Related Compounds

N-[3-(4-chloro-3-fluorophenyl)-4-methoxyphenyl]methanesulfonamide
CID 68620057
N-[4-(2,4-difluorophenoxy)-3-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]methanesulfonamide
CID 118021474
N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118024917
7-chloro-6-fluoro-3-methyl-1H-quinoxalin-2-one
CID 11680094
N-[3-(1-methyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
CID 90017788
N-[3-(5-methyl-6-oxo-1H-pyridin-3-yl)-4-pyridin-3-yloxyphenyl]methanesulfonamide
CID 90018711
N-[4-(2,4-difluorophenoxy)-3-(4-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118025004
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
N-[5-chloro-6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide
CID 171812941
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 118024919
N-[4-(2,4-difluorophenoxy)-3-(2,2,6-trimethyl-5-oxo-1,3-dihydroindolizin-8-yl)phenyl]methanesulfonamide
CID 122623690
4-fluoro-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 8519475

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).