N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide

C17H17BrN2O3S2 — CID 23445272

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide
SMILESCc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C17H17BrN2O3S2/c1-11-3-5-13(6-4-11)7-8-14-9-10-24-17(14)25(21,22)20-16-15(18)12(2)19-23-16/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyJRGZXJBKZBEYCZ-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.70
Rot. Bonds6

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 23445272) has the molecular formula C17H17BrN2O3S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide
PubChem CID23445272
Molecular FormulaC17H17BrN2O3S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide
SMILESCc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C17H17BrN2O3S2/c1-11-3-5-13(6-4-11)7-8-14-9-10-24-17(14)25(21,22)20-16-15(18)12(2)19-23-16/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyJRGZXJBKZBEYCZ-UHFFFAOYSA-N
XLogP4.70
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide (CID 23445272) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide is Cc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is JRGZXJBKZBEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S2/c1-11-3-5-13(6-4-11)7-8-14-9-10-24-17(14)25(21,22)20-16-15(18)12(2)19-23-16/h3-6,9-10,20H,7-8H2,1-2H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 441.37 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(4-methylphenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 23445272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).