N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide

C20H22N2O7S2 — CID 21005281

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O7S2/c1-13-8-15(22-19(23)20(2,3)11-30(22,24)25)5-7-18(13)31(26,27)21-10-14-4-6-16-17(9-14)29-12-28-16/h4-9,21H,10-12H2,1-3H3
InChIKeyHOZDYIJOWMMWEA-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide (PubChem CID 21005281) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
PubChem CID21005281
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O7S2/c1-13-8-15(22-19(23)20(2,3)11-30(22,24)25)5-7-18(13)31(26,27)21-10-14-4-6-16-17(9-14)29-12-28-16/h4-9,21H,10-12H2,1-3H3
InChIKeyHOZDYIJOWMMWEA-UHFFFAOYSA-N
XLogP1.90
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 21005304
N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997225
N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20914050
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
N-(2,5-dichlorophenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005390
ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
CID 21005380
2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995574
2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 20996803
N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995582
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide (CID 21005281) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide is Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is HOZDYIJOWMMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-13-8-15(22-19(23)20(2,3)11-30(22,24)25)5-7-18(13)31(26,27)21-10-14-4-6-16-17(9-14)29-12-28-16/h4-9,21H,10-12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 21005281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).