N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide

C16H19N3O6S — CID 146045434

IUPACN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C16H19N3O6S/c1-23-13-4-3-10(19-6-2-5-17-19)7-14(13)26(21,22)18-11-8-24-16-12(20)9-25-15(11)16/h2-7,11-12,15-16,18,20H,8-9H2,1H3/t11-,12-,15-,16-/m1/s1
InChIKeyWNYHJLWYVICCSB-CZPYZCIJSA-N
MW381.41 g/mol
LogP-0.31
Rot. Bonds5

About N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide

N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide (PubChem CID 146045434) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 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]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide
PubChem CID146045434
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C16H19N3O6S/c1-23-13-4-3-10(19-6-2-5-17-19)7-14(13)26(21,22)18-11-8-24-16-12(20)9-25-15(11)16/h2-7,11-12,15-16,18,20H,8-9H2,1H3/t11-,12-,15-,16-/m1/s1
InChIKeyWNYHJLWYVICCSB-CZPYZCIJSA-N
XLogP-0.31
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide with MolForge

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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]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide (CID 146045434) is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide.
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]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide is COc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
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]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is WNYHJLWYVICCSB-CZPYZCIJSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-23-13-4-3-10(19-6-2-5-17-19)7-14(13)26(21,22)18-11-8-24-16-12(20)9-25-15(11)16/h2-7,11-12,15-16,18,20H,8-9H2,1H3/t11-,12-,15-,16-/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]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide?
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 381.41 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 146045434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).