N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

C21H16Cl2N4O2S — CID 3699494

IUPACN-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N4O2S/c1-13-6-8-17(9-7-13)30(28,29)27-21-20(24-16-11-14(22)10-15(23)12-16)25-18-4-2-3-5-19(18)26-21/h2-12H,1H3,(H,24,25)(H,26,27)
InChIKeyJIFAVNUXXAYZSW-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.79
Rot. Bonds5

About N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 3699494) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
PubChem CID3699494
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC NameN-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N4O2S/c1-13-6-8-17(9-7-13)30(28,29)27-21-20(24-16-11-14(22)10-15(23)12-16)25-18-4-2-3-5-19(18)26-21/h2-12H,1H3,(H,24,25)(H,26,27)
InChIKeyJIFAVNUXXAYZSW-UHFFFAOYSA-N
XLogP5.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
3-chloro-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1400465
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3821477
4-chloro-N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25040610
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
N-[4-[[3-(4-methylanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 1241528
4-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
N-[3-[4-(diethylsulfamoyl)anilino]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 2319111
4-chloro-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1024035

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide (CID 3699494) is N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is JIFAVNUXXAYZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-13-6-8-17(9-7-13)30(28,29)27-21-20(24-16-11-14(22)10-15(23)12-16)25-18-4-2-3-5-19(18)26-21/h2-12H,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 459.36 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3699494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).