3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide

C21H23N3O5S — CID 6625492

IUPAC3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIInChI=1S/C21H23N3O5S/c1-14-5-7-15(8-6-14)22(2)19(25)11-12-30(28,29)16-9-10-17-18(13-16)24(4)21(27)20(26)23(17)3/h5-10,13H,11-12H2,1-4H3
InChIKeyIMTYSJNHZBQBTN-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.37
Rot. Bonds5

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

3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide (PubChem CID 6625492) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide
PubChem CID6625492
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIInChI=1S/C21H23N3O5S/c1-14-5-7-15(8-6-14)22(2)19(25)11-12-30(28,29)16-9-10-17-18(13-16)24(4)21(27)20(26)23(17)3/h5-10,13H,11-12H2,1-4H3
InChIKeyIMTYSJNHZBQBTN-UHFFFAOYSA-N
XLogP1.37
TPSA98.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide (CID 6625492) is 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide is Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1.
What is the InChIKey of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide?
The InChIKey is IMTYSJNHZBQBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-5-7-15(8-6-14)22(2)19(25)11-12-30(28,29)16-9-10-17-18(13-16)24(4)21(27)20(26)23(17)3/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide?
3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide has a molecular weight of 429.50 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 6625492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).