2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide

C19H13ClN2O6S2 — CID 23445521

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Oc3ccc4c(c3)OCO4)sc3ccccc23)c1Cl
InChIInChI=1S/C19H13ClN2O6S2/c1-10-16(20)18(28-21-10)22-30(23,24)17-12-4-2-3-5-15(12)29-19(17)27-11-6-7-13-14(8-11)26-9-25-13/h2-8,22H,9H2,1H3
InChIKeyUEJRWBGVVRGZIP-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.17
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide

2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide (PubChem CID 23445521) has the molecular formula C19H13ClN2O6S2 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
PubChem CID23445521
Molecular FormulaC19H13ClN2O6S2
Molecular Weight464.91 g/mol
Exact Mass463.99
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Oc3ccc4c(c3)OCO4)sc3ccccc23)c1Cl
InChIInChI=1S/C19H13ClN2O6S2/c1-10-16(20)18(28-21-10)22-30(23,24)17-12-4-2-3-5-15(12)29-19(17)27-11-6-7-13-14(8-11)26-9-25-13/h2-8,22H,9H2,1H3
InChIKeyUEJRWBGVVRGZIP-UHFFFAOYSA-N
XLogP5.17
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide (CID 23445521) is 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2c(Oc3ccc4c(c3)OCO4)sc3ccccc23)c1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
The InChIKey is UEJRWBGVVRGZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6S2/c1-10-16(20)18(28-21-10)22-30(23,24)17-12-4-2-3-5-15(12)29-19(17)27-11-6-7-13-14(8-11)26-9-25-13/h2-8,22H,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide has a molecular weight of 464.91 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 23445521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).