(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide

C24H26N2O7S — CID 41173371

IUPAC(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide
SMILESC[C@]1(NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C24H26N2O7S/c1-24(9-12-34(30,31)15-24)26-21(27)14-18(22(28)16-5-3-2-4-6-16)23(29)25-17-7-8-19-20(13-17)33-11-10-32-19/h2-8,13,18H,9-12,14-15H2,1H3,(H,25,29)(H,26,27)/t18-,24-/m0/s1
InChIKeyXQGMKZIZSLRUPJ-UUOWRZLLSA-N
MW486.55 g/mol
LogP1.98
Rot. Bonds7

About (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide

(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide (PubChem CID 41173371) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide
PubChem CID41173371
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Name(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide
SMILESC[C@]1(NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C24H26N2O7S/c1-24(9-12-34(30,31)15-24)26-21(27)14-18(22(28)16-5-3-2-4-6-16)23(29)25-17-7-8-19-20(13-17)33-11-10-32-19/h2-8,13,18H,9-12,14-15H2,1H3,(H,25,29)(H,26,27)/t18-,24-/m0/s1
InChIKeyXQGMKZIZSLRUPJ-UUOWRZLLSA-N
XLogP1.98
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
CID 4832522
2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide
CID 4878524
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
CID 38170568
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide
CID 95280249
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide?
The IUPAC name of (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide (CID 41173371) is (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide.
What is the SMILES notation for (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide?
The canonical SMILES for (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide is C[C@]1(NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide?
The InChIKey is XQGMKZIZSLRUPJ-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-24(9-12-34(30,31)15-24)26-21(27)14-18(22(28)16-5-3-2-4-6-16)23(29)25-17-7-8-19-20(13-17)33-11-10-32-19/h2-8,13,18H,9-12,14-15H2,1H3,(H,25,29)(H,26,27)/t18-,24-/m0/s1.
What are the key properties of (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide?
(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide has a molecular weight of 486.55 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide is sourced from PubChem (CID 41173371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).