N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide

C14H18N2O6S — CID 110133091

IUPACN-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc3c2OCCO3)C[C@H]1O
InChIInChI=1S/C14H18N2O6S/c1-23(19,20)15-10-7-16(8-11(10)17)14(18)9-3-2-4-12-13(9)22-6-5-21-12/h2-4,10-11,15,17H,5-8H2,1H3/t10-,11-/m1/s1
InChIKeyYLDBNEIPWODFMJ-GHMZBOCLSA-N
MW342.37 g/mol
LogP-0.81
Rot. Bonds3

About N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide

N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide (PubChem CID 110133091) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
PubChem CID110133091
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC NameN-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc3c2OCCO3)C[C@H]1O
InChIInChI=1S/C14H18N2O6S/c1-23(19,20)15-10-7-16(8-11(10)17)14(18)9-3-2-4-12-13(9)22-6-5-21-12/h2-4,10-11,15,17H,5-8H2,1H3/t10-,11-/m1/s1
InChIKeyYLDBNEIPWODFMJ-GHMZBOCLSA-N
XLogP-0.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide (CID 110133091) is N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc3c2OCCO3)C[C@H]1O.
What is the InChIKey of N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide?
The InChIKey is YLDBNEIPWODFMJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-23(19,20)15-10-7-16(8-11(10)17)14(18)9-3-2-4-12-13(9)22-6-5-21-12/h2-4,10-11,15,17H,5-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide?
N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide has a molecular weight of 342.37 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 110133091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).