N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide

C21H21N3O7S — CID 23250885

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
SMILESCn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C21H21N3O7S/c1-23-15-5-4-14(10-16(15)24(2)21(27)20(23)26)32(28,29)8-7-19(25)22-11-13-3-6-17-18(9-13)31-12-30-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeyCRMCZSNHOAKSKN-UHFFFAOYSA-N
MW459.48 g/mol
LogP0.45
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide (PubChem CID 23250885) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
PubChem CID23250885
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
SMILESCn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C21H21N3O7S/c1-23-15-5-4-14(10-16(15)24(2)21(27)20(23)26)32(28,29)8-7-19(25)22-11-13-3-6-17-18(9-13)31-12-30-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeyCRMCZSNHOAKSKN-UHFFFAOYSA-N
XLogP0.45
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3-methoxyphenyl)methyl]propanamide
CID 23603100
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CID 53121942
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090233
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 3244735
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
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CID 22422237
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
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CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27658888
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide (CID 23250885) is N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide is Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
The InChIKey is CRMCZSNHOAKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-23-15-5-4-14(10-16(15)24(2)21(27)20(23)26)32(28,29)8-7-19(25)22-11-13-3-6-17-18(9-13)31-12-30-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide has a molecular weight of 459.48 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide is sourced from PubChem (CID 23250885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).