N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide

C23H21FN4O2S — CID 1399157

IUPACN-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C23H21FN4O2S/c1-14-9-11-18(12-16(14)3)31(29,30)28-23-22(25-17-10-8-15(2)19(24)13-17)26-20-6-4-5-7-21(20)27-23/h4-13H,1-3H3,(H,25,26)(H,27,28)
InChIKeyCTUASWLYRVSTLV-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.24
Rot. Bonds5

About N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide

N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 1399157) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID1399157
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C23H21FN4O2S/c1-14-9-11-18(12-16(14)3)31(29,30)28-23-22(25-17-10-8-15(2)19(24)13-17)26-20-6-4-5-7-21(20)27-23/h4-13H,1-3H3,(H,25,26)(H,27,28)
InChIKeyCTUASWLYRVSTLV-UHFFFAOYSA-N
XLogP5.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1383319
N-[3-(4-ethylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1398671
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 1383338
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
CID 58373548
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide (CID 1399157) is N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(F)c2)cc1C.
What is the InChIKey of N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is CTUASWLYRVSTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-14-9-11-18(12-16(14)3)31(29,30)28-23-22(25-17-10-8-15(2)19(24)13-17)26-20-6-4-5-7-21(20)27-23/h4-13H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 436.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1399157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).