N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide

C25H27N3O4S — CID 142296528

IUPACN-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1CN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)C1C
InChIInChI=1S/C25H27N3O4S/c1-17-9-12-21(13-10-17)33(30,31)26-20-11-14-22-23(15-20)28(18(2)25(29)27(22)3)16-19-7-5-6-8-24(19)32-4/h5-15,18,26H,16H2,1-4H3
InChIKeyWLLZAASODSLSOI-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.18
Rot. Bonds6

About N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide

N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide (PubChem CID 142296528) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
PubChem CID142296528
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1CN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)C1C
InChIInChI=1S/C25H27N3O4S/c1-17-9-12-21(13-10-17)33(30,31)26-20-11-14-22-23(15-20)28(18(2)25(29)27(22)3)16-19-7-5-6-8-24(19)32-4/h5-15,18,26H,16H2,1-4H3
InChIKeyWLLZAASODSLSOI-UHFFFAOYSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide (CID 142296528) is N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide is COc1ccccc1CN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)C1C.
What is the InChIKey of N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
The InChIKey is WLLZAASODSLSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-9-12-21(13-10-17)33(30,31)26-20-11-14-22-23(15-20)28(18(2)25(29)27(22)3)16-19-7-5-6-8-24(19)32-4/h5-15,18,26H,16H2,1-4H3.
What are the key properties of N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 142296528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).