N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C17H17BrN2O6S2 — CID 21004930

IUPACN-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C17H17BrN2O6S2/c1-11-9-12(18)3-5-14(11)19-28(24,25)16-10-13(4-6-15(16)26-2)20-17(21)7-8-27(20,22)23/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyKTBKFFXICKJPFH-UHFFFAOYSA-N
MW489.37 g/mol
LogP2.63
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21004930) has the molecular formula C17H17BrN2O6S2 and a molecular weight of 489.37 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21004930
Molecular FormulaC17H17BrN2O6S2
Molecular Weight489.37 g/mol
Exact Mass487.97
IUPAC NameN-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C17H17BrN2O6S2/c1-11-9-12(18)3-5-14(11)19-28(24,25)16-10-13(4-6-15(16)26-2)20-17(21)7-8-27(20,22)23/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyKTBKFFXICKJPFH-UHFFFAOYSA-N
XLogP2.63
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996013
N-(2-chlorophenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996101
2-methoxy-N-propan-2-yl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694392
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996141
N-(2,4-difluorophenyl)-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005723
N-(2-ethoxyphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694559
N-(2-ethylphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995978
2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004935
2-ethoxy-N-(2-ethyl-6-methylphenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005687
2-[4-methoxy-3-[(2-methyl-4,5-dihydroimidazol-1-yl)sulfonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22694381
N-(2-fluorophenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694548
N-(2-cyanophenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695181

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21004930) is N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is KTBKFFXICKJPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6S2/c1-11-9-12(18)3-5-14(11)19-28(24,25)16-10-13(4-6-15(16)26-2)20-17(21)7-8-27(20,22)23/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 489.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21004930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).