N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide

C17H12BrN3O7S2 — CID 10839533

IUPACN-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)NC(=O)c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H12BrN3O7S2/c1-8-13(18)17(28-20-8)21-30(24,25)12-4-5-29-14(12)16(23)19-15(22)9-2-3-10-11(6-9)27-7-26-10/h2-6,21H,7H2,1H3,(H,19,22,23)
InChIKeyJHZBVAHDLOSSCU-UHFFFAOYSA-N
MW514.34 g/mol
LogP2.91
Rot. Bonds5

About N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10839533) has the molecular formula C17H12BrN3O7S2 and a molecular weight of 514.34 g/mol. Its IUPAC name is N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide
PubChem CID10839533
Molecular FormulaC17H12BrN3O7S2
Molecular Weight514.34 g/mol
Exact Mass512.93
IUPAC NameN-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)NC(=O)c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H12BrN3O7S2/c1-8-13(18)17(28-20-8)21-30(24,25)12-4-5-29-14(12)16(23)19-15(22)9-2-3-10-11(6-9)27-7-26-10/h2-6,21H,7H2,1H3,(H,19,22,23)
InChIKeyJHZBVAHDLOSSCU-UHFFFAOYSA-N
XLogP2.91
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide (CID 10839533) is N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NC(=O)c2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JHZBVAHDLOSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O7S2/c1-8-13(18)17(28-20-8)21-30(24,25)12-4-5-29-14(12)16(23)19-15(22)9-2-3-10-11(6-9)27-7-26-10/h2-6,21H,7H2,1H3,(H,19,22,23).
What are the key properties of N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 514.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10839533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).