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

C36H31Cl3N4O13S4 — CID 159874583

About 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

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 (PubChem CID 159874583) has the molecular formula C36H31Cl3N4O13S4 and a molecular weight of 972.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159874583
• Molecular Formula: C36H31Cl3N4O13S4
• Molecular Weight: 972.35 g/mol
• Exact Mass: 970.05
• IUPAC Name: 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
• SMILES: Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Cl.[2H]C1([2H])Oc2cc(CC(=O)c3sccc3S(=O)(=O)Nc3onc(C)c3Cl)c(C([2H])([2H])[2H])cc2O1.[2H]C1([2H])Oc2cc(CCl)c(C([2H])([2H])[2H])cc2O1
• InChI: InChI=1S/C18H15ClN2O6S2.C9H7ClN2O5S2.C9H9ClO2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;1-4-6(10)8(17-11-4)12-19(15,16)5-2-3-18-7(5)9(13)14;1-6-2-8-9(12-5-11-8)3-7(6)4-10/h3-5,7,21H,6,8H2,1-2H3;2-3,12H,1H3,(H,13,14);2-3H,4-5H2,1H3/i1D3,8D2;;1D3,5D2
• InChIKey: NSSXGFDNYYYEAN-XHZOQUINSA-N
• XLogP: 8.62
• TPSA: 235.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.35
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Cl.[2H]C1([2H])Oc2cc(CC(=O)c3sccc3S(=O)(=O)Nc3onc(C)c3Cl)c(C([2H])([2H])[2H])cc2O1.[2H]C1([2H])Oc2cc(CCl)c(C([2H])([2H])[2H])cc2O1.

What is the InChIKey of 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?

The InChIKey is NSSXGFDNYYYEAN-XHZOQUINSA-N. The full InChI is InChI=1S/C18H15ClN2O6S2.C9H7ClN2O5S2.C9H9ClO2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;1-4-6(10)8(17-11-4)12-19(15,16)5-2-3-18-7(5)9(13)14;1-6-2-8-9(12-5-11-8)3-7(6)4-10/h3-5,7,21H,6,8H2,1-2H3;2-3,12H,1H3,(H,13,14);2-3H,4-5H2,1H3/i1D3,8D2;;1D3,5D2.

What are the key properties of 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?

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 has a molecular weight of 972.35 g/mol, XLogP of 8.62, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159874583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).