N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H19NO5S — CID 757234

IUPACN-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19NO5S/c1-21-14-4-2-13(3-5-14)8-9-18-24(19,20)15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,18H,8-11H2,1H3
InChIKeyZRLSSASORIMSQP-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.99
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 757234) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID757234
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19NO5S/c1-21-14-4-2-13(3-5-14)8-9-18-24(19,20)15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,18H,8-11H2,1H3
InChIKeyZRLSSASORIMSQP-UHFFFAOYSA-N
XLogP1.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 757234) is N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ZRLSSASORIMSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-21-14-4-2-13(3-5-14)8-9-18-24(19,20)15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,18H,8-11H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 757234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).