N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide

C21H23N3O5S — CID 5309738

IUPACN-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C21H23N3O5S/c1-22(14-15-7-5-4-6-8-15)19(25)11-12-30(28,29)16-9-10-17-18(13-16)24(3)21(27)20(26)23(17)2/h4-10,13H,11-12,14H2,1-3H3
InChIKeyWGLKQQQZZITIOE-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.06
Rot. Bonds6

About N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide

N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide (PubChem CID 5309738) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide
PubChem CID5309738
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C21H23N3O5S/c1-22(14-15-7-5-4-6-8-15)19(25)11-12-30(28,29)16-9-10-17-18(13-16)24(3)21(27)20(26)23(17)2/h4-10,13H,11-12,14H2,1-3H3
InChIKeyWGLKQQQZZITIOE-UHFFFAOYSA-N
XLogP1.06
TPSA98.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.06
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 N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide?
The IUPAC name of N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide (CID 5309738) is N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide is CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C.
What is the InChIKey of N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide?
The InChIKey is WGLKQQQZZITIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-22(14-15-7-5-4-6-8-15)19(25)11-12-30(28,29)16-9-10-17-18(13-16)24(3)21(27)20(26)23(17)2/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide?
N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide has a molecular weight of 429.50 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide is sourced from PubChem (CID 5309738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).