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

C19H20BrN3O4S2 — CID 10577255

IUPAC3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C19H20BrN3O4S2/c1-3-4-5-13-6-8-14(9-7-13)21-18(24)17-15(10-11-28-17)29(25,26)23-19-16(20)12(2)22-27-19/h6-11,23H,3-5H2,1-2H3,(H,21,24)
InChIKeyBUPZNIYUBICILZ-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.20
Rot. Bonds8

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

3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide (PubChem CID 10577255) has the molecular formula C19H20BrN3O4S2 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide
PubChem CID10577255
Molecular FormulaC19H20BrN3O4S2
Molecular Weight498.42 g/mol
Exact Mass497.01
IUPAC Name3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C19H20BrN3O4S2/c1-3-4-5-13-6-8-14(9-7-13)21-18(24)17-15(10-11-28-17)29(25,26)23-19-16(20)12(2)22-27-19/h6-11,23H,3-5H2,1-2H3,(H,21,24)
InChIKeyBUPZNIYUBICILZ-UHFFFAOYSA-N
XLogP5.20
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide
CID 9911482
N-(2-acetyl-4,6-dimethylphenyl)-3-(((4-chloro-3-methyl-5-isoxazolyl)amino)sulfonyl)-2-thiophenecarboxamide
CID 9934302
3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (2-cyano-3,4,6-trimethyl-phenyl)-amide
CID 10114414
3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid [2-(2-methanesulfonyl-acetyl)-4,6-dimethyl-phenyl]-amide
CID 10165963
3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (2-ethyl-4,6-dimethyl-phenyl)-amide
CID 10182624
3-(((4-Chloro-3-methyl-5-isoxazolyl)amino)sulfonyl)-N-(2,4-dimethyl-6-propionylphenyl)-2-thiophenecarboxamide
CID 10206155
N2-(3-cyanomethyl-2,4,6-trimethylphenyl)-3-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]-2-thiophenecarboxamide
CID 10623757
2-[2-(2,4-Dimethyl-phenyl)-acetyl]-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10648006
3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 10717923
3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (2-carbamoyl-4,6-dimethyl-phenyl)-amide
CID 11465535
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4,6-dimethylphenyl]thiophene-2-carboxamide
CID 11752337
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,6-dimethylphenyl]thiophene-2-carboxamide
CID 10163017

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide (CID 10577255) is 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide is CCCCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1.
What is the InChIKey of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide?
The InChIKey is BUPZNIYUBICILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S2/c1-3-4-5-13-6-8-14(9-7-13)21-18(24)17-15(10-11-28-17)29(25,26)23-19-16(20)12(2)22-27-19/h6-11,23H,3-5H2,1-2H3,(H,21,24).
What are the key properties of 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide?
3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide has a molecular weight of 498.42 g/mol, XLogP of 5.20, 8 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-butylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 10577255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).