N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide

C19H19ClN2O5S2 — CID 130442790

IUPACN-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide
SMILESCc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)NC1(C)NOC=C1Cl)COC2
InChIInChI=1S/C19H19ClN2O5S2/c1-11-5-13-8-26-9-14(13)6-12(11)7-15(23)18-16(3-4-28-18)29(24,25)22-19(2)17(20)10-27-21-19/h3-6,10,21-22H,7-9H2,1-2H3
InChIKeyFZIRJNOHRILZAB-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.12
Rot. Bonds6

About N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide

N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide (PubChem CID 130442790) has the molecular formula C19H19ClN2O5S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide
PubChem CID130442790
Molecular FormulaC19H19ClN2O5S2
Molecular Weight454.96 g/mol
Exact Mass454.04
IUPAC NameN-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide
SMILESCc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)NC1(C)NOC=C1Cl)COC2
InChIInChI=1S/C19H19ClN2O5S2/c1-11-5-13-8-26-9-14(13)6-12(11)7-15(23)18-16(3-4-28-18)29(24,25)22-19(2)17(20)10-27-21-19/h3-6,10,21-22H,7-9H2,1-2H3
InChIKeyFZIRJNOHRILZAB-UHFFFAOYSA-N
XLogP3.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 87746690
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
CID 162336330
CID 162336330
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 10274552
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4,5-dihydroxy-2-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 71055563
sodium (3-chloro-4-methylfuran-2-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide
CID 75464813
sodium (4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide
CID 11477084
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
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
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-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235706
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 10502226

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide (CID 130442790) is N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide is Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)NC1(C)NOC=C1Cl)COC2.
What is the InChIKey of N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide?
The InChIKey is FZIRJNOHRILZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S2/c1-11-5-13-8-26-9-14(13)6-12(11)7-15(23)18-16(3-4-28-18)29(24,25)22-19(2)17(20)10-27-21-19/h3-6,10,21-22H,7-9H2,1-2H3.
What are the key properties of N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide?
N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide has a molecular weight of 454.96 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-2H-1,2-oxazol-3-yl)-2-[2-(6-methyl-1,3-dihydro-2-benzofuran-5-yl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 130442790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).