N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide

C12H14FNO5S — CID 146039621

IUPACN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S/c13-7-1-3-8(4-2-7)20(16,17)14-9-5-18-12-10(15)6-19-11(9)12/h1-4,9-12,14-15H,5-6H2/t9-,10-,11-,12-/m1/s1
InChIKeyWFCTYZRKINRJGE-DDHJBXDOSA-N
MW303.31 g/mol
LogP-0.37
Rot. Bonds3

About N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide

N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 146039621) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID146039621
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S/c13-7-1-3-8(4-2-7)20(16,17)14-9-5-18-12-10(15)6-19-11(9)12/h1-4,9-12,14-15H,5-6H2/t9-,10-,11-,12-/m1/s1
InChIKeyWFCTYZRKINRJGE-DDHJBXDOSA-N
XLogP-0.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
CID 11884358
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-chlorobenzenesulfonamide
CID 11884365
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961358
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961548
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 16657161
N-[(2R,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-difluorobenzenesulfonamide
CID 169625482
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide
CID 28961462
4-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 74577801
N-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide
CID 74577848
4-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide
CID 74577889
4-fluoro-N-((3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl)benzenesulfonamide
CID 77059058
4-fluoro-N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzenesulfonamide
CID 133548285

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide (CID 146039621) is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide is O=S(=O)(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1ccc(F)cc1.
What is the InChIKey of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is WFCTYZRKINRJGE-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-7-1-3-8(4-2-7)20(16,17)14-9-5-18-12-10(15)6-19-11(9)12/h1-4,9-12,14-15H,5-6H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide?
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 303.31 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 146039621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).