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

C13H17NO5S — CID 2898394

IUPACN-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO5S/c15-20(16,14-9-10-2-1-5-17-10)11-3-4-12-13(8-11)19-7-6-18-12/h3-4,8,10,14H,1-2,5-7,9H2
InChIKeyVAIIMHTTXBBGHH-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.92
Rot. Bonds4

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

N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2898394) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2898394
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC NameN-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO5S/c15-20(16,14-9-10-2-1-5-17-10)11-3-4-12-13(8-11)19-7-6-18-12/h3-4,8,10,14H,1-2,5-7,9H2
InChIKeyVAIIMHTTXBBGHH-UHFFFAOYSA-N
XLogP0.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dihydro-1,4-benzodioxine-6-sulfonamide
CID 2769942
6-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-hexanoic acid
CID 2856131
N-[2-(phenylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2897360
N-hexyl-3,4-dimethoxybenzenesulfonamide
CID 3243273
N-[4-[(2,6-difluorophenyl)sulfonylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243776
N-[3-[(2,6-difluorophenyl)sulfonylamino]propyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243781
N-[5-[(2,6-difluorophenyl)sulfonylamino]pentyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243782
N-[2-[(2,6-difluorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243784
N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243786
N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 645702
N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2890764
DPP IV/hCA II-IN-1
CID 165413025

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2898394) is N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCC1CCCO1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VAIIMHTTXBBGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-20(16,14-9-10-2-1-5-17-10)11-3-4-12-13(8-11)19-7-6-18-12/h3-4,8,10,14H,1-2,5-7,9H2.
What are the key properties of N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2898394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).