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

C12H16N2O5S — CID 122560596

IUPACN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(N[C@@H]1CNC[C@H]1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O5S/c15-10-7-13-6-9(10)14-20(16,17)8-1-2-11-12(5-8)19-4-3-18-11/h1-2,5,9-10,13-15H,3-4,6-7H2/t9-,10-/m1/s1
InChIKeyLVPGPOXTSGESMT-NXEZZACHSA-N
MW300.34 g/mol
LogP-0.93
Rot. Bonds3

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

N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 122560596) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID122560596
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(N[C@@H]1CNC[C@H]1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O5S/c15-10-7-13-6-9(10)14-20(16,17)8-1-2-11-12(5-8)19-4-3-18-11/h1-2,5,9-10,13-15H,3-4,6-7H2/t9-,10-/m1/s1
InChIKeyLVPGPOXTSGESMT-NXEZZACHSA-N
XLogP-0.93
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124516960
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4786910
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100871471
N-(7-oxaspiro[3.5]nonan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122276592
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107868265
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392
N-piperidin-4-yl-1,3-benzodioxole-5-sulfonamide
CID 28811020
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 122560596) is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(N[C@@H]1CNC[C@H]1O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LVPGPOXTSGESMT-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-10-7-13-6-9(10)14-20(16,17)8-1-2-11-12(5-8)19-4-3-18-11/h1-2,5,9-10,13-15H,3-4,6-7H2/t9-,10-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 300.34 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 122560596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).