6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C14H15ClN2O5S — CID 95850086

IUPAC6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCCc1cc(CNS(=O)(=O)c2cc3c(cc2Cl)OCCO3)on1
InChIInChI=1S/C14H15ClN2O5S/c1-2-9-5-10(22-17-9)8-16-23(18,19)14-7-13-12(6-11(14)15)20-3-4-21-13/h5-7,16H,2-4,8H2,1H3
InChIKeyBJDARHMTVNRAMB-UHFFFAOYSA-N
MW358.80 g/mol
LogP2.14
Rot. Bonds5

About 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 95850086) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID95850086
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Name6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCCc1cc(CNS(=O)(=O)c2cc3c(cc2Cl)OCCO3)on1
InChIInChI=1S/C14H15ClN2O5S/c1-2-9-5-10(22-17-9)8-16-23(18,19)14-7-13-12(6-11(14)15)20-3-4-21-13/h5-7,16H,2-4,8H2,1H3
InChIKeyBJDARHMTVNRAMB-UHFFFAOYSA-N
XLogP2.14
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 95850086) is 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is CCc1cc(CNS(=O)(=O)c2cc3c(cc2Cl)OCCO3)on1.
What is the InChIKey of 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is BJDARHMTVNRAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c1-2-9-5-10(22-17-9)8-16-23(18,19)14-7-13-12(6-11(14)15)20-3-4-21-13/h5-7,16H,2-4,8H2,1H3.
What are the key properties of 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 358.80 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 95850086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).