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

C18H19BrN2O5S2 — CID 21005199

IUPACN-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1C
InChIInChI=1S/C18H19BrN2O5S2/c1-11-8-14(19)4-6-16(11)20-28(25,26)17-7-5-15(9-12(17)2)21-18(22)13(3)10-27(21,23)24/h4-9,13,20H,10H2,1-3H3
InChIKeyQHQLWSDBLGCSEA-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.18
Rot. Bonds4

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

N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21005199) has the molecular formula C18H19BrN2O5S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21005199
Molecular FormulaC18H19BrN2O5S2
Molecular Weight487.40 g/mol
Exact Mass485.99
IUPAC NameN-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1C
InChIInChI=1S/C18H19BrN2O5S2/c1-11-8-14(19)4-6-16(11)20-28(25,26)17-7-5-15(9-12(17)2)21-18(22)13(3)10-27(21,23)24/h4-9,13,20H,10H2,1-3H3
InChIKeyQHQLWSDBLGCSEA-UHFFFAOYSA-N
XLogP3.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21005199) is N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is QHQLWSDBLGCSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S2/c1-11-8-14(19)4-6-16(11)20-28(25,26)17-7-5-15(9-12(17)2)21-18(22)13(3)10-27(21,23)24/h4-9,13,20H,10H2,1-3H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 487.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21005199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).