3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide

C36H36Cl2N6O8S4 — CID 70060324

IUPAC3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1.Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIInChI=1S/2C18H18ClN3O4S2/c2*1-9-7-10(2)15(11(3)8-9)20-17(23)16-13(5-6-27-16)28(24,25)22-18-14(19)12(4)21-26-18/h2*5-8,22H,1-4H3,(H,20,23)
InChIKeyIJUIPXWQWPJKSM-UHFFFAOYSA-N
MW879.89 g/mol
LogP9.35
Rot. Bonds10

About 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide

3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide (PubChem CID 70060324) has the molecular formula C36H36Cl2N6O8S4 and a molecular weight of 879.89 g/mol. Its IUPAC name is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
PubChem CID70060324
Molecular FormulaC36H36Cl2N6O8S4
Molecular Weight879.89 g/mol
Exact Mass878.09
IUPAC Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1.Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIInChI=1S/2C18H18ClN3O4S2/c2*1-9-7-10(2)15(11(3)8-9)20-17(23)16-13(5-6-27-16)28(24,25)22-18-14(19)12(4)21-26-18/h2*5-8,22H,1-4H3,(H,20,23)
InChIKeyIJUIPXWQWPJKSM-UHFFFAOYSA-N
XLogP9.35
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.89
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide (CID 70060324) is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide is Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1.Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1.
What is the InChIKey of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
The InChIKey is IJUIPXWQWPJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18ClN3O4S2/c2*1-9-7-10(2)15(11(3)8-9)20-17(23)16-13(5-6-27-16)28(24,25)22-18-14(19)12(4)21-26-18/h2*5-8,22H,1-4H3,(H,20,23).
What are the key properties of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide has a molecular weight of 879.89 g/mol, XLogP of 9.35, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 70060324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).