N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C18H19BrN2O5S2 — CID 22695218

IUPACN-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)ccc1Br
InChIInChI=1S/C18H19BrN2O5S2/c1-11-8-14(4-5-16(11)19)20-28(25,26)18-12(2)9-15(10-13(18)3)21-17(22)6-7-27(21,23)24/h4-5,8-10,20H,6-7H2,1-3H3
InChIKeyRPXHKASFGFOEMI-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.24
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 22695218) has the molecular formula C18H19BrN2O5S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID22695218
Molecular FormulaC18H19BrN2O5S2
Molecular Weight487.40 g/mol
Exact Mass485.99
IUPAC NameN-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)ccc1Br
InChIInChI=1S/C18H19BrN2O5S2/c1-11-8-14(4-5-16(11)19)20-28(25,26)18-12(2)9-15(10-13(18)3)21-17(22)6-7-27(21,23)24/h4-5,8-10,20H,6-7H2,1-3H3
InChIKeyRPXHKASFGFOEMI-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
CID 22695222
N-(2-ethylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694604
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
N-(2-methoxyethyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995624
N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996033
N-[4-[[2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 20996020
N-[(2-methoxyphenyl)methyl]-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995635
N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694994
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
N-(4-chlorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694496
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694532
N-(2,5-dimethylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694978

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 22695218) is N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is RPXHKASFGFOEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S2/c1-11-8-14(4-5-16(11)19)20-28(25,26)18-12(2)9-15(10-13(18)3)21-17(22)6-7-27(21,23)24/h4-5,8-10,20H,6-7H2,1-3H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 487.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 22695218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).