N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide

C22H22N2O7S — CID 4832522

IUPACN-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
SMILESO=C(CC(C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O7S/c25-20(23-16-8-9-32(28,29)12-16)11-17(21(26)14-4-2-1-3-5-14)22(27)24-15-6-7-18-19(10-15)31-13-30-18/h1-7,10,16-17H,8-9,11-13H2,(H,23,25)(H,24,27)
InChIKeyZJJVCUAYPCXBBY-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.55
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide

N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide (PubChem CID 4832522) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
PubChem CID4832522
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
SMILESO=C(CC(C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O7S/c25-20(23-16-8-9-32(28,29)12-16)11-17(21(26)14-4-2-1-3-5-14)22(27)24-15-6-7-18-19(10-15)31-13-30-18/h1-7,10,16-17H,8-9,11-13H2,(H,23,25)(H,24,27)
InChIKeyZJJVCUAYPCXBBY-UHFFFAOYSA-N
XLogP1.55
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide
CID 41173371
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide (CID 4832522) is N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide is O=C(CC(C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide?
The InChIKey is ZJJVCUAYPCXBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c25-20(23-16-8-9-32(28,29)12-16)11-17(21(26)14-4-2-1-3-5-14)22(27)24-15-6-7-18-19(10-15)31-13-30-18/h1-7,10,16-17H,8-9,11-13H2,(H,23,25)(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide?
N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide has a molecular weight of 458.49 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide is sourced from PubChem (CID 4832522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).