4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide

C22H18ClFN4O3S — CID 3921545

IUPAC4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(F)c3)nc2c1
InChIInChI=1S/C22H18ClFN4O3S/c1-13-3-6-15(11-18(13)24)25-21-22(26-19-10-7-16(31-2)12-20(19)27-21)28-32(29,30)17-8-4-14(23)5-9-17/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyDKWKUFNOOLLTBN-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.28
Rot. Bonds6

About 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide

4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide (PubChem CID 3921545) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide
PubChem CID3921545
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(F)c3)nc2c1
InChIInChI=1S/C22H18ClFN4O3S/c1-13-3-6-15(11-18(13)24)25-21-22(26-19-10-7-16(31-2)12-20(19)27-21)28-32(29,30)17-8-4-14(23)5-9-17/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyDKWKUFNOOLLTBN-UHFFFAOYSA-N
XLogP5.28
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide (CID 3921545) is 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide is COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(F)c3)nc2c1.
What is the InChIKey of 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide?
The InChIKey is DKWKUFNOOLLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-13-3-6-15(11-18(13)24)25-21-22(26-19-10-7-16(31-2)12-20(19)27-21)28-32(29,30)17-8-4-14(23)5-9-17/h3-12H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide?
4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide has a molecular weight of 472.93 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-fluoro-4-methylanilino)-6-methoxyquinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3921545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).