4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide

C22H19ClN4O3S — CID 4271420

IUPAC4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19ClN4O3S/c1-14-6-11-19-20(12-14)26-21(24-16-4-3-5-17(13-16)30-2)22(25-19)27-31(28,29)18-9-7-15(23)8-10-18/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyXQIXMPYCBDWVSA-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.14
Rot. Bonds6

About 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide

4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide (PubChem CID 4271420) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide
PubChem CID4271420
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19ClN4O3S/c1-14-6-11-19-20(12-14)26-21(24-16-4-3-5-17(13-16)30-2)22(25-19)27-31(28,29)18-9-7-15(23)8-10-18/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyXQIXMPYCBDWVSA-UHFFFAOYSA-N
XLogP5.14
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.14
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-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide (CID 4271420) is 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide is COc1cccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide?
The InChIKey is XQIXMPYCBDWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14-6-11-19-20(12-14)26-21(24-16-4-3-5-17(13-16)30-2)22(25-19)27-31(28,29)18-9-7-15(23)8-10-18/h3-13H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide?
4-chloro-N-[3-(3-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide has a molecular weight of 454.94 g/mol, XLogP of 5.14, 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-methoxyanilino)-6-methylquinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 4271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).