N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H14N2O4S — CID 2059863

IUPACN-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4S/c17-21(18,16-10-11-2-1-5-15-9-11)12-3-4-13-14(8-12)20-7-6-19-13/h1-5,8-9,16H,6-7,10H2
InChIKeyQDERMMNKBVJMHU-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.33
Rot. Bonds4

About N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2059863) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2059863
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4S/c17-21(18,16-10-11-2-1-5-15-9-11)12-3-4-13-14(8-12)20-7-6-19-13/h1-5,8-9,16H,6-7,10H2
InChIKeyQDERMMNKBVJMHU-UHFFFAOYSA-N
XLogP1.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2059863) is N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCc1cccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QDERMMNKBVJMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-21(18,16-10-11-2-1-5-15-9-11)12-3-4-13-14(8-12)20-7-6-19-13/h1-5,8-9,16H,6-7,10H2.
What are the key properties of N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 306.34 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2059863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).