N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C19H16N2O6S — CID 55822652

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C19H16N2O6S/c22-18(20-9-11-1-6-15-16(7-11)27-10-26-15)12-2-5-14-17(8-12)28(24,25)21(19(14)23)13-3-4-13/h1-2,5-8,13H,3-4,9-10H2,(H,20,22)
InChIKeyXVIXHLDMPHMEAT-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.65
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55822652) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55822652
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C19H16N2O6S/c22-18(20-9-11-1-6-15-16(7-11)27-10-26-15)12-2-5-14-17(8-12)28(24,25)21(19(14)23)13-3-4-13/h1-2,5-8,13H,3-4,9-10H2,(H,20,22)
InChIKeyXVIXHLDMPHMEAT-UHFFFAOYSA-N
XLogP1.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60516404
2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55852443
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262389
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822289
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55822652) is N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is XVIXHLDMPHMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c22-18(20-9-11-1-6-15-16(7-11)27-10-26-15)12-2-5-14-17(8-12)28(24,25)21(19(14)23)13-3-4-13/h1-2,5-8,13H,3-4,9-10H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55822652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).