N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H17NO5S — CID 115903149

IUPACN-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1(CO)CCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO5S/c15-9-13(4-1-5-13)14-20(16,17)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8,14-15H,1,4-7,9H2
InChIKeyKSGSKSSMBOGAOU-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.65
Rot. Bonds4

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

N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 115903149) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID115903149
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC NameN-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1(CO)CCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO5S/c15-9-13(4-1-5-13)14-20(16,17)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8,14-15H,1,4-7,9H2
InChIKeyKSGSKSSMBOGAOU-UHFFFAOYSA-N
XLogP0.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide
CID 115903007
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
2-chloro-5-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoic acid
CID 62518568
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 39388201
N-[1-(hydroxymethyl)cyclopentyl]-1-methylpyrrole-3-sulfonamide
CID 62519995
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62527592
N-[1-(4-chlorophenyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113091090
4-ethyl-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 55082213
4-(bromomethyl)-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 65481622
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 115903149) is N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC1(CO)CCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KSGSKSSMBOGAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-9-13(4-1-5-13)14-20(16,17)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8,14-15H,1,4-7,9H2.
What are the key properties of N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 115903149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).