methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate

C20H21N3O6S — CID 3240107

IUPACmethyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C20H21N3O6S/c1-13-5-7-14(8-6-13)23(12-18(24)29-4)30(27,28)15-9-10-16-17(11-15)22(3)20(26)19(25)21(16)2/h5-11H,12H2,1-4H3
InChIKeyXTXPCZZTDDPBDP-UHFFFAOYSA-N
MW431.47 g/mol
LogP0.91
Rot. Bonds5

About methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate

methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate (PubChem CID 3240107) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate
PubChem CID3240107
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Namemethyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C20H21N3O6S/c1-13-5-7-14(8-6-13)23(12-18(24)29-4)30(27,28)15-9-10-16-17(11-15)22(3)20(26)19(25)21(16)2/h5-11H,12H2,1-4H3
InChIKeyXTXPCZZTDDPBDP-UHFFFAOYSA-N
XLogP0.91
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate?
The IUPAC name of methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate (CID 3240107) is methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate.
What is the SMILES notation for methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate?
The canonical SMILES for methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate is COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C.
What is the InChIKey of methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate?
The InChIKey is XTXPCZZTDDPBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-13-5-7-14(8-6-13)23(12-18(24)29-4)30(27,28)15-9-10-16-17(11-15)22(3)20(26)19(25)21(16)2/h5-11H,12H2,1-4H3.
What are the key properties of methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate?
methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate has a molecular weight of 431.47 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-4-methylanilino)acetate is sourced from PubChem (CID 3240107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).