N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide

C23H21ClN4O4S — CID 4013941

IUPACN-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(Cl)ccc3OC)nc2c1
InChIInChI=1S/C23H21ClN4O4S/c1-14-4-8-17(9-5-14)33(29,30)28-23-22(27-20-12-15(24)6-11-21(20)32-3)26-19-13-16(31-2)7-10-18(19)25-23/h4-13H,1-3H3,(H,25,28)(H,26,27)
InChIKeyCMBHEFNDQOSUGC-UHFFFAOYSA-N
MW484.97 g/mol
LogP5.15
Rot. Bonds7

About N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide

N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 4013941) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide
PubChem CID4013941
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC NameN-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(Cl)ccc3OC)nc2c1
InChIInChI=1S/C23H21ClN4O4S/c1-14-4-8-17(9-5-14)33(29,30)28-23-22(27-20-12-15(24)6-11-21(20)32-3)26-19-13-16(31-2)7-10-18(19)25-23/h4-13H,1-3H3,(H,25,28)(H,26,27)
InChIKeyCMBHEFNDQOSUGC-UHFFFAOYSA-N
XLogP5.15
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide (CID 4013941) is N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide is COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(Cl)ccc3OC)nc2c1.
What is the InChIKey of N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is CMBHEFNDQOSUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-14-4-8-17(9-5-14)33(29,30)28-23-22(27-20-12-15(24)6-11-21(20)32-3)26-19-13-16(31-2)7-10-18(19)25-23/h4-13H,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide?
N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 484.97 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methoxyanilino)-6-methoxyquinoxalin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4013941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).