2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

C16H24N2O4S — CID 97459517

IUPAC2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12
InChIInChI=1S/C16H24N2O4S/c1-17(2)8-9-22-16-10-18(15-12-21-11-14(15)16)23(19,20)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeySYROHTFDEZUEOM-XHSDSOJGSA-N
MW340.44 g/mol
LogP0.65
Rot. Bonds6

About 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (PubChem CID 97459517) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
PubChem CID97459517
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12
InChIInChI=1S/C16H24N2O4S/c1-17(2)8-9-22-16-10-18(15-12-21-11-14(15)16)23(19,20)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeySYROHTFDEZUEOM-XHSDSOJGSA-N
XLogP0.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 124825745
[(3R,3aS,6aR)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 134690420
2-[[(3R,3aR,6aS)-1-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97459507
[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-indol-5-yl)methanone
CID 97459521
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459621
2-cyano-N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]benzenesulfonamide
CID 91779438
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 74505858
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975294
N'-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 26326227

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (CID 97459517) is 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12.
What is the InChIKey of 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is SYROHTFDEZUEOM-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-17(2)8-9-22-16-10-18(15-12-21-11-14(15)16)23(19,20)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 340.44 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97459517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).