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

C20H20ClN3O7S3 — CID 10165963

IUPAC3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C20H20ClN3O7S3/c1-10-7-11(2)17(13(8-10)14(25)9-33(4,27)28)22-19(26)18-15(5-6-32-18)34(29,30)24-20-16(21)12(3)23-31-20/h5-8,24H,9H2,1-4H3,(H,22,26)
InChIKeyVEKIKAXYTJSNHF-UHFFFAOYSA-N
MW546.05 g/mol
LogP3.60
Rot. Bonds8

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

3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide (PubChem CID 10165963) has the molecular formula C20H20ClN3O7S3 and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide
PubChem CID10165963
Molecular FormulaC20H20ClN3O7S3
Molecular Weight546.05 g/mol
Exact Mass545.02
IUPAC Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C20H20ClN3O7S3/c1-10-7-11(2)17(13(8-10)14(25)9-33(4,27)28)22-19(26)18-15(5-6-32-18)34(29,30)24-20-16(21)12(3)23-31-20/h5-8,24H,9H2,1-4H3,(H,22,26)
InChIKeyVEKIKAXYTJSNHF-UHFFFAOYSA-N
XLogP3.60
TPSA152.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide (CID 10165963) is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide is Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)CS(C)(=O)=O)c1.
What is the InChIKey of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide?
The InChIKey is VEKIKAXYTJSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7S3/c1-10-7-11(2)17(13(8-10)14(25)9-33(4,27)28)22-19(26)18-15(5-6-32-18)34(29,30)24-20-16(21)12(3)23-31-20/h5-8,24H,9H2,1-4H3,(H,22,26).
What are the key properties of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide?
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide has a molecular weight of 546.05 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-dimethyl-6-(2-methylsulfonylacetyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 10165963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).