N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C16H14N2O7S2 — CID 22694994

IUPACN-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O7S2/c19-16-7-8-26(20,21)18(16)12-2-4-13(5-3-12)27(22,23)17-11-1-6-14-15(9-11)25-10-24-14/h1-6,9,17H,7-8,10H2
InChIKeyKRPBIZHCDDPFCY-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.28
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 22694994) has the molecular formula C16H14N2O7S2 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID22694994
Molecular FormulaC16H14N2O7S2
Molecular Weight410.43 g/mol
Exact Mass410.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O7S2/c19-16-7-8-26(20,21)18(16)12-2-4-13(5-3-12)27(22,23)17-11-1-6-14-15(9-11)25-10-24-14/h1-6,9,17H,7-8,10H2
InChIKeyKRPBIZHCDDPFCY-UHFFFAOYSA-N
XLogP1.28
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996033
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996141
N-(4-chlorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694496
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694529
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694532
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(2,5-dimethylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694978
N-(4-bromo-2-fluorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004652
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
N-(1,3-benzodioxol-5-yl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610854
N-(1,3-benzodioxol-5-yl)-4-cyclopentyloxybenzenesulfonamide
CID 110426256

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 22694994) is N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is KRPBIZHCDDPFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7S2/c19-16-7-8-26(20,21)18(16)12-2-4-13(5-3-12)27(22,23)17-11-1-6-14-15(9-11)25-10-24-14/h1-6,9,17H,7-8,10H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 410.43 g/mol, XLogP of 1.28, 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)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 22694994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).