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

C21H23N3O6S — CID 23603100

IUPAC3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIInChI=1S/C21H23N3O6S/c1-23-17-8-7-16(12-18(17)24(2)21(27)20(23)26)31(28,29)10-9-19(25)22-13-14-5-4-6-15(11-14)30-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)
InChIKeyMPBOZQDLHAAMOW-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.73
Rot. Bonds7

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

3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 23603100) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID23603100
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIInChI=1S/C21H23N3O6S/c1-23-17-8-7-16(12-18(17)24(2)21(27)20(23)26)31(28,29)10-9-19(25)22-13-14-5-4-6-15(11-14)30-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)
InChIKeyMPBOZQDLHAAMOW-UHFFFAOYSA-N
XLogP0.73
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-(4-methoxyphenyl)propanamide
CID 23603056
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
CID 23250885
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N-(3-methoxyphenyl)propanamide
CID 46377654
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 91309670
N-[(3-methoxyphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121967
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 20950660
N-[(3-methoxyphenyl)methyl]-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122190
3-(2-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
CID 25162879
N-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007299
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 46278542
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide (CID 23603100) is 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1.
What is the InChIKey of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is MPBOZQDLHAAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-23-17-8-7-16(12-18(17)24(2)21(27)20(23)26)31(28,29)10-9-19(25)22-13-14-5-4-6-15(11-14)30-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25).
What are the key properties of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide?
3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 445.50 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 23603100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).