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

C13H17NO5S — CID 11884358

IUPACN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1
InChIInChI=1S/C13H17NO5S/c1-8-2-4-9(5-3-8)20(16,17)14-10-6-18-13-11(15)7-19-12(10)13/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKeyOPEOCRBLGCNBFN-UMSGYPCISA-N
MW299.35 g/mol
LogP-0.20
Rot. Bonds3

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

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 11884358) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
PubChem CID11884358
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1
InChIInChI=1S/C13H17NO5S/c1-8-2-4-9(5-3-8)20(16,17)14-10-6-18-13-11(15)7-19-12(10)13/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKeyOPEOCRBLGCNBFN-UMSGYPCISA-N
XLogP-0.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide (CID 11884358) is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1.
What is the InChIKey of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is OPEOCRBLGCNBFN-UMSGYPCISA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8-2-4-9(5-3-8)20(16,17)14-10-6-18-13-11(15)7-19-12(10)13/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11884358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).