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

C17H13ClN2O6S2 — CID 87746690

IUPACN-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
SMILESCc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1nocc1Cl)COO2
InChIInChI=1S/C17H13ClN2O6S2/c1-9-4-14-11(7-25-26-14)5-10(9)6-13(21)16-15(2-3-27-16)28(22,23)20-17-12(18)8-24-19-17/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyPZWJCHPVOBMYQP-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.75
Rot. Bonds6

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

N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide (PubChem CID 87746690) has the molecular formula C17H13ClN2O6S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
PubChem CID87746690
Molecular FormulaC17H13ClN2O6S2
Molecular Weight440.89 g/mol
Exact Mass439.99
IUPAC NameN-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
SMILESCc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1nocc1Cl)COO2
InChIInChI=1S/C17H13ClN2O6S2/c1-9-4-14-11(7-25-26-14)5-10(9)6-13(21)16-15(2-3-27-16)28(22,23)20-17-12(18)8-24-19-17/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyPZWJCHPVOBMYQP-UHFFFAOYSA-N
XLogP3.75
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide (CID 87746690) is N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide is Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1nocc1Cl)COO2.
What is the InChIKey of N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide?
The InChIKey is PZWJCHPVOBMYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O6S2/c1-9-4-14-11(7-25-26-14)5-10(9)6-13(21)16-15(2-3-27-16)28(22,23)20-17-12(18)8-24-19-17/h2-5,8H,6-7H2,1H3,(H,19,20).
What are the key properties of N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide?
N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide has a molecular weight of 440.89 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,2-oxazol-3-yl)-2-[2-(6-methyl-3H-1,2-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 87746690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).