4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide

C21H23N5O4S — CID 139246847

IUPAC4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cnc([C@@H]2c3c(ncn3Cc3ccccc3)C[C@@H]3COC(=O)[C@H]32)c1
InChIInChI=1S/C21H23N5O4S/c1-24(2)31(28,29)26-10-17(23-13-26)19-18-15(11-30-21(18)27)8-16-20(19)25(12-22-16)9-14-6-4-3-5-7-14/h3-7,10,12-13,15,18-19H,8-9,11H2,1-2H3/t15-,18-,19+/m1/s1
InChIKeyFOHFDVCNHCWUSY-LZQZEXGQSA-N
MW441.51 g/mol
LogP1.26
Rot. Bonds5

About 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide

4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 139246847) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

Compound Name4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide
PubChem CID139246847
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cnc([C@@H]2c3c(ncn3Cc3ccccc3)C[C@@H]3COC(=O)[C@H]32)c1
InChIInChI=1S/C21H23N5O4S/c1-24(2)31(28,29)26-10-17(23-13-26)19-18-15(11-30-21(18)27)8-16-20(19)25(12-22-16)9-14-6-4-3-5-7-14/h3-7,10,12-13,15,18-19H,8-9,11H2,1-2H3/t15-,18-,19+/m1/s1
InChIKeyFOHFDVCNHCWUSY-LZQZEXGQSA-N
XLogP1.26
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide?
The IUPAC name of 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide (CID 139246847) is 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide.
What is the SMILES notation for 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide?
The canonical SMILES for 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide is CN(C)S(=O)(=O)n1cnc([C@@H]2c3c(ncn3Cc3ccccc3)C[C@@H]3COC(=O)[C@H]32)c1.
What is the InChIKey of 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide?
The InChIKey is FOHFDVCNHCWUSY-LZQZEXGQSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-24(2)31(28,29)26-10-17(23-13-26)19-18-15(11-30-21(18)27)8-16-20(19)25(12-22-16)9-14-6-4-3-5-7-14/h3-7,10,12-13,15,18-19H,8-9,11H2,1-2H3/t15-,18-,19+/m1/s1.
What are the key properties of 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide?
4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 441.51 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS,8R)-1-benzyl-7-oxo-4a,5,7a,8-tetrahydro-4H-furo[3,4-f]benzimidazol-8-yl]-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 139246847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).