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

C17H17BrN2O3S2 — CID 53057224

IUPACN-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)no2)c(Br)c1
InChIInChI=1S/C17H17BrN2O3S2/c1-9-5-6-14(13(18)7-9)20-25(21,22)17-12(4)24-11(3)16(17)15-8-10(2)19-23-15/h5-8,20H,1-4H3
InChIKeyMRNAUGSKNZEQHY-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.20
Rot. Bonds4

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

N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (PubChem CID 53057224) has the molecular formula C17H17BrN2O3S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
PubChem CID53057224
Molecular FormulaC17H17BrN2O3S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC NameN-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)no2)c(Br)c1
InChIInChI=1S/C17H17BrN2O3S2/c1-9-5-6-14(13(18)7-9)20-25(21,22)17-12(4)24-11(3)16(17)15-8-10(2)19-23-15/h5-8,20H,1-4H3
InChIKeyMRNAUGSKNZEQHY-UHFFFAOYSA-N
XLogP5.20
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53079288
N-(4-bromo-3-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057236
N-(4-fluorophenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057200
N-(4-bromo-2-fluorophenyl)-2,5-dimethyl-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057098
4-amino-2,6-dibromo-N-(2-bromo-4-methylphenyl)benzenesulfonamide
CID 43258134
N-cyclooctyl-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057188
N-cycloheptyl-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057186
3-amino-N-(2-bromo-4-methylphenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 105358087
4-bromo-N-(2-bromo-4-methylphenyl)-2,6-dichlorobenzenesulfonamide
CID 28829086
5-bromo-N-(2-bromo-4-methylphenyl)thiophene-2-sulfonamide
CID 22773978
N-(2-fluorophenyl)-2,5-dimethyl-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057084
3-amino-N-(2-bromo-4-methylphenyl)-5-methylbenzenesulfonamide
CID 43256314

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (CID 53057224) is N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is Cc1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)no2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is MRNAUGSKNZEQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S2/c1-9-5-6-14(13(18)7-9)20-25(21,22)17-12(4)24-11(3)16(17)15-8-10(2)19-23-15/h5-8,20H,1-4H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 441.37 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 53057224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).