N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide

C17H15ClN2O6S2 — CID 71055563

IUPACN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
SMILESCc1cc(O)c(O)cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C17H15ClN2O6S2/c1-8-5-11(21)12(22)6-10(8)7-13(23)16-14(3-4-27-16)28(24,25)20-17-15(18)9(2)19-26-17/h3-6,20-22H,7H2,1-2H3
InChIKeyKOCOSDIVSKAZIJ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.64
Rot. Bonds6

About N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide (PubChem CID 71055563) has the molecular formula C17H15ClN2O6S2 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
PubChem CID71055563
Molecular FormulaC17H15ClN2O6S2
Molecular Weight442.90 g/mol
Exact Mass442.01
IUPAC NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
SMILESCc1cc(O)c(O)cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C17H15ClN2O6S2/c1-8-5-11(21)12(22)6-10(8)7-13(23)16-14(3-4-27-16)28(24,25)20-17-15(18)9(2)19-26-17/h3-6,20-22H,7H2,1-2H3
InChIKeyKOCOSDIVSKAZIJ-UHFFFAOYSA-N
XLogP3.64
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
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-[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-(3,4,5-trimethoxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 174394504
methyl 6-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxylate
CID 141224699
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,3,4-trimethoxy-6-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 18009303
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 10274552
5-(chloromethyl)-2,2-dideuterio-6-(trideuteriomethyl)-1,3-benzodioxole;N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[2,2-dideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide;3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 159874583
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-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 175234817
2-acetyl-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;2-(2,6-dimethylphenyl)acetic acid
CID 174436592
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 10226215

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide (CID 71055563) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide is Cc1cc(O)c(O)cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide?
The InChIKey is KOCOSDIVSKAZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S2/c1-8-5-11(21)12(22)6-10(8)7-13(23)16-14(3-4-27-16)28(24,25)20-17-15(18)9(2)19-26-17/h3-6,20-22H,7H2,1-2H3.
What are the key properties of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide?
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide has a molecular weight of 442.90 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 71055563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).