4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide

C18H17BrN2O2S2 — CID 121121916

IUPAC4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C18H17BrN2O2S2/c1-12-5-3-4-6-16(12)18-21-13(2)17(24-18)11-20-25(22,23)15-9-7-14(19)8-10-15/h3-10,20H,11H2,1-2H3
InChIKeyHUJRGTWLNOZWCQ-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.67
Rot. Bonds5

About 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide

4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 121121916) has the molecular formula C18H17BrN2O2S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
PubChem CID121121916
Molecular FormulaC18H17BrN2O2S2
Molecular Weight437.38 g/mol
Exact Mass435.99
IUPAC Name4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C18H17BrN2O2S2/c1-12-5-3-4-6-16(12)18-21-13(2)17(24-18)11-20-25(22,23)15-9-7-14(19)8-10-15/h3-10,20H,11H2,1-2H3
InChIKeyHUJRGTWLNOZWCQ-UHFFFAOYSA-N
XLogP4.67
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-propylbenzenesulfonamide
CID 121121976
3,4-difluoro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121985
4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121906
N-[4-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methylsulfamoyl]phenyl]butanamide
CID 71795509
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121901
2-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121937
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylbenzenesulfonamide
CID 121121722
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 121123355
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 121123362
2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
CID 121121924
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]naphthalene-2-sulfonamide
CID 121123387
5-bromo-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methoxybenzenesulfonamide
CID 121123398

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide (CID 121121916) is 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide is Cc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is HUJRGTWLNOZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S2/c1-12-5-3-4-6-16(12)18-21-13(2)17(24-18)11-20-25(22,23)15-9-7-14(19)8-10-15/h3-10,20H,11H2,1-2H3.
What are the key properties of 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 437.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121121916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).