4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide

C15H17BrN2O3S2 — CID 86875148

IUPAC4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCC(C)(C)c1csc(NC(=O)c2ccc(Br)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H17BrN2O3S2/c1-15(2,3)12-8-22-14(17-12)18-13(19)9-5-6-10(16)11(7-9)23(4,20)21/h5-8H,1-4H3,(H,17,18,19)
InChIKeyFTUPXNDPAOJGGG-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.86
Rot. Bonds3

About 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide

4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide (PubChem CID 86875148) has the molecular formula C15H17BrN2O3S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide
PubChem CID86875148
Molecular FormulaC15H17BrN2O3S2
Molecular Weight417.35 g/mol
Exact Mass415.99
IUPAC Name4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCC(C)(C)c1csc(NC(=O)c2ccc(Br)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H17BrN2O3S2/c1-15(2,3)12-8-22-14(17-12)18-13(19)9-5-6-10(16)11(7-9)23(4,20)21/h5-8H,1-4H3,(H,17,18,19)
InChIKeyFTUPXNDPAOJGGG-UHFFFAOYSA-N
XLogP3.86
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-3,4-dihydroxybenzamide
CID 103956653
N-(4-tert-butyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 4133466
N-(4-tert-butyl-1,3-thiazol-2-yl)quinoxaline-6-carboxamide
CID 2477287
2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxybenzamide
CID 42995916
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-4-carboxamide
CID 2800686
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993057
4-methylsulfonyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 78863489
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-iodothiophene-3-carboxamide
CID 78948952
5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 60725123
2-(aminomethyl)-N-(4-tert-butyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 114326356
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878
N-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dimethylbenzamide
CID 3372647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide (CID 86875148) is 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide is CC(C)(C)c1csc(NC(=O)c2ccc(Br)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is FTUPXNDPAOJGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S2/c1-15(2,3)12-8-22-14(17-12)18-13(19)9-5-6-10(16)11(7-9)23(4,20)21/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide?
4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 417.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 86875148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).