N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C17H16N2O7S2 — CID 20996033

IUPACN-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O7S2/c1-11-2-4-13(19-17(20)6-7-27(19,21)22)9-16(11)28(23,24)18-12-3-5-14-15(8-12)26-10-25-14/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyBKHNFNVCKJXYLH-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.59
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 20996033) has the molecular formula C17H16N2O7S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID20996033
Molecular FormulaC17H16N2O7S2
Molecular Weight424.46 g/mol
Exact Mass424.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O7S2/c1-11-2-4-13(19-17(20)6-7-27(19,21)22)9-16(11)28(23,24)18-12-3-5-14-15(8-12)26-10-25-14/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyBKHNFNVCKJXYLH-UHFFFAOYSA-N
XLogP1.59
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996141
N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694994
N-[4-[[2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 20996020
N-(2-ethylphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995978
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695075
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
N-(2,4-dimethoxyphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996013
N-(2-cyanophenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695181
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306774
N-[(2S)-butan-2-yl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42342558
2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995617

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 20996033) is N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is BKHNFNVCKJXYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S2/c1-11-2-4-13(19-17(20)6-7-27(19,21)22)9-16(11)28(23,24)18-12-3-5-14-15(8-12)26-10-25-14/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 424.46 g/mol, XLogP of 1.59, 4 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-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 20996033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).