N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H20N2O4S — CID 124516960

IUPACN-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H]1CNCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H20N2O4S/c1-10-9-15-5-4-12(10)16-21(17,18)11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12,15-16H,4-7,9H2,1H3/t10-,12+/m1/s1
InChIKeyXXUVFWNNUQGFQY-PWSUYJOCSA-N
MW312.39 g/mol
LogP0.73
Rot. Bonds3

About N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 124516960) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID124516960
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H]1CNCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H20N2O4S/c1-10-9-15-5-4-12(10)16-21(17,18)11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12,15-16H,4-7,9H2,1H3/t10-,12+/m1/s1
InChIKeyXXUVFWNNUQGFQY-PWSUYJOCSA-N
XLogP0.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide
CID 120555315
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122560596
3-chloro-4-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725299
N-(3-methylpiperidin-4-yl)-4-phenylbenzenesulfonamide
CID 120724798
N-(3-methylpiperidin-4-yl)-2-oxochromene-6-sulfonamide
CID 120724998
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724741
4-methoxy-3-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725010
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100871471
3-ethyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120724850
3-ethyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724849
methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 120724810

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 124516960) is N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@@H]1CNCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is XXUVFWNNUQGFQY-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-9-15-5-4-12(10)16-21(17,18)11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12,15-16H,4-7,9H2,1H3/t10-,12+/m1/s1.
What are the key properties of N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 312.39 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 124516960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).