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

C18H17BrN2O4S2 — CID 10648006

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide
SMILESCc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C18H17BrN2O4S2/c1-10-4-5-13(11(2)8-10)9-14(22)17-15(6-7-26-17)27(23,24)21-18-16(19)12(3)20-25-18/h4-8,21H,9H2,1-3H3
InChIKeyQMGUTDDCUVERFO-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.65
Rot. Bonds6

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

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide (PubChem CID 10648006) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide
PubChem CID10648006
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide
SMILESCc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C18H17BrN2O4S2/c1-10-4-5-13(11(2)8-10)9-14(22)17-15(6-7-26-17)27(23,24)21-18-16(19)12(3)20-25-18/h4-8,21H,9H2,1-3H3
InChIKeyQMGUTDDCUVERFO-UHFFFAOYSA-N
XLogP4.65
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide (CID 10648006) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide is Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide?
The InChIKey is QMGUTDDCUVERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-10-4-5-13(11(2)8-10)9-14(22)17-15(6-7-26-17)27(23,24)21-18-16(19)12(3)20-25-18/h4-8,21H,9H2,1-3H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide has a molecular weight of 469.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4-dimethylphenyl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 10648006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).