3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide

C21H16BrN3O4S2 — CID 10625738

IUPAC3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1Br
InChIInChI=1S/C21H16BrN3O4S2/c1-13-18(22)21(29-24-13)25-31(27,28)17-11-12-30-19(17)20(26)23-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12,25H,1H3,(H,23,26)
InChIKeyVANYAUBXJRJUTH-UHFFFAOYSA-N
MW518.41 g/mol
LogP5.53
Rot. Bonds6

About 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide

3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide (PubChem CID 10625738) has the molecular formula C21H16BrN3O4S2 and a molecular weight of 518.41 g/mol. Its IUPAC name is 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
PubChem CID10625738
Molecular FormulaC21H16BrN3O4S2
Molecular Weight518.41 g/mol
Exact Mass516.98
IUPAC Name3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1Br
InChIInChI=1S/C21H16BrN3O4S2/c1-13-18(22)21(29-24-13)25-31(27,28)17-11-12-30-19(17)20(26)23-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12,25H,1H3,(H,23,26)
InChIKeyVANYAUBXJRJUTH-UHFFFAOYSA-N
XLogP5.53
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide (CID 10625738) is 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1Br.
What is the InChIKey of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide?
The InChIKey is VANYAUBXJRJUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4S2/c1-13-18(22)21(29-24-13)25-31(27,28)17-11-12-30-19(17)20(26)23-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12,25H,1H3,(H,23,26).
What are the key properties of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide?
3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide has a molecular weight of 518.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-phenylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 10625738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).