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

C15H22N2O4S — CID 100871471

IUPACN-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCN1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H22N2O4S/c1-3-17-9-11(2)13(10-17)16-22(18,19)12-4-5-14-15(8-12)21-7-6-20-14/h4-5,8,11,13,16H,3,6-7,9-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyAFVXJRAUEUEEOJ-YPMHNXCESA-N
MW326.42 g/mol
LogP1.08
Rot. Bonds4

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

N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 100871471) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID100871471
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCN1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H22N2O4S/c1-3-17-9-11(2)13(10-17)16-22(18,19)12-4-5-14-15(8-12)21-7-6-20-14/h4-5,8,11,13,16H,3,6-7,9-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyAFVXJRAUEUEEOJ-YPMHNXCESA-N
XLogP1.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-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
N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124516960
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122560596
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107868265
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4786910
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26918874
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47064994

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 100871471) is N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCN1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is AFVXJRAUEUEEOJ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-17-9-11(2)13(10-17)16-22(18,19)12-4-5-14-15(8-12)21-7-6-20-14/h4-5,8,11,13,16H,3,6-7,9-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 326.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 100871471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).