6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione

C24H27N3O6S — CID 20969948

IUPAC6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione
SMILESCCC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c2cc(C)ccc2O1
InChIInChI=1S/C24H27N3O6S/c1-5-16-14-27(20-12-15(2)6-9-21(20)33-16)22(28)10-11-34(31,32)17-7-8-18-19(13-17)26(4)24(30)23(29)25(18)3/h6-9,12-13,16H,5,10-11,14H2,1-4H3
InChIKeyLIMBQFPASJTZFC-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.91
Rot. Bonds5

About 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione

6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione (PubChem CID 20969948) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione
PubChem CID20969948
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione
SMILESCCC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c2cc(C)ccc2O1
InChIInChI=1S/C24H27N3O6S/c1-5-16-14-27(20-12-15(2)6-9-21(20)33-16)22(28)10-11-34(31,32)17-7-8-18-19(13-17)26(4)24(30)23(29)25(18)3/h6-9,12-13,16H,5,10-11,14H2,1-4H3
InChIKeyLIMBQFPASJTZFC-UHFFFAOYSA-N
XLogP1.91
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.91
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 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione?
The IUPAC name of 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione (CID 20969948) is 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione.
What is the SMILES notation for 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione?
The canonical SMILES for 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione is CCC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c2cc(C)ccc2O1.
What is the InChIKey of 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione?
The InChIKey is LIMBQFPASJTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-5-16-14-27(20-12-15(2)6-9-21(20)33-16)22(28)10-11-34(31,32)17-7-8-18-19(13-17)26(4)24(30)23(29)25(18)3/h6-9,12-13,16H,5,10-11,14H2,1-4H3.
What are the key properties of 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione?
6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione has a molecular weight of 485.56 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione is sourced from PubChem (CID 20969948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).