2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid

C20H21ClN2O6S2 — CID 174436592

IUPAC2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid
SMILESCC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl.Cc1cccc(C)c1CC(=O)O
InChIInChI=1S/C10H9ClN2O4S2.C10H12O2/c1-5-8(11)10(17-12-5)13-19(15,16)7-3-4-18-9(7)6(2)14;1-7-4-3-5-8(2)9(7)6-10(11)12/h3-4,13H,1-2H3;3-5H,6H2,1-2H3,(H,11,12)
InChIKeyMISZNQBRVRFWNV-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.63
Rot. Bonds6

About 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid

2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid (PubChem CID 174436592) has the molecular formula C20H21ClN2O6S2 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid
PubChem CID174436592
Molecular FormulaC20H21ClN2O6S2
Molecular Weight484.98 g/mol
Exact Mass484.05
IUPAC Name2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid
SMILESCC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl.Cc1cccc(C)c1CC(=O)O
InChIInChI=1S/C10H9ClN2O4S2.C10H12O2/c1-5-8(11)10(17-12-5)13-19(15,16)7-3-4-18-9(7)6(2)14;1-7-4-3-5-8(2)9(7)6-10(11)12/h3-4,13H,1-2H3;3-5H,6H2,1-2H3,(H,11,12)
InChIKeyMISZNQBRVRFWNV-UHFFFAOYSA-N
XLogP4.63
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-2,4,6-trimethylbenzoic acid
CID 23445398
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 71055563
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide
CID 23445289
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 70060324
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,3,4-trimethoxy-6-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 18009303
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 10226215
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid
CID 146158089
[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
CID 23445293
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2-(2-hydroxyethyl)-4,6-dimethylphenyl]thiophene-2-carboxamide
CID 10140054
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4,6-diacetyl-3-hydroxy-2-propylphenyl)thiophene-2-carboxamide
CID 10119656
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-ethyl-N-(4-methoxyphenyl)thiophene-2-carboxamide
CID 70248458
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(3,4,5-trimethoxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 174394504

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid?
The IUPAC name of 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid (CID 174436592) is 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid.
What is the SMILES notation for 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid?
The canonical SMILES for 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid is CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl.Cc1cccc(C)c1CC(=O)O.
What is the InChIKey of 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid?
The InChIKey is MISZNQBRVRFWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S2.C10H12O2/c1-5-8(11)10(17-12-5)13-19(15,16)7-3-4-18-9(7)6(2)14;1-7-4-3-5-8(2)9(7)6-10(11)12/h3-4,13H,1-2H3;3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid?
2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid has a molecular weight of 484.98 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid is sourced from PubChem (CID 174436592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).