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

C17H15BrN2O4S2 — CID 10695071

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide
SMILESCc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C17H15BrN2O4S2/c1-10-3-5-12(6-4-10)9-13(21)16-14(7-8-25-16)26(22,23)20-17-15(18)11(2)19-24-17/h3-8,20H,9H2,1-2H3
InChIKeyRWXQRDXNKDBDOX-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.34
Rot. Bonds6

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

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide (PubChem CID 10695071) has the molecular formula C17H15BrN2O4S2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide
PubChem CID10695071
Molecular FormulaC17H15BrN2O4S2
Molecular Weight455.36 g/mol
Exact Mass453.97
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide
SMILESCc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C17H15BrN2O4S2/c1-10-3-5-12(6-4-10)9-13(21)16-14(7-8-25-16)26(22,23)20-17-15(18)11(2)19-24-17/h3-8,20H,9H2,1-2H3
InChIKeyRWXQRDXNKDBDOX-UHFFFAOYSA-N
XLogP4.34
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.34
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-(4-methylphenyl)acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide (CID 10695071) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide is Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide?
The InChIKey is RWXQRDXNKDBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S2/c1-10-3-5-12(6-4-10)9-13(21)16-14(7-8-25-16)26(22,23)20-17-15(18)11(2)19-24-17/h3-8,20H,9H2,1-2H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide has a molecular weight of 455.36 g/mol, XLogP of 4.34, 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-(4-methylphenyl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 10695071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).