3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide

C25H25N3O6S — CID 11431907

IUPAC3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H25N3O6S/c26-25(27)16-4-3-5-18(12-16)34-21-14-32-23-20(13-31-24(21)23)33-17-10-8-15(9-11-17)19-6-1-2-7-22(19)35(28,29)30/h1-12,20-21,23-24H,13-14H2,(H3,26,27)(H2,28,29,30)/t20-,21+,23-,24-/m1/s1
InChIKeyLQZHYAZOLBKANO-CBJLPSGESA-N
MW495.56 g/mol
LogP2.28
Rot. Bonds7

About 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide

3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide (PubChem CID 11431907) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
PubChem CID11431907
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H25N3O6S/c26-25(27)16-4-3-5-18(12-16)34-21-14-32-23-20(13-31-24(21)23)33-17-10-8-15(9-11-17)19-6-1-2-7-22(19)35(28,29)30/h1-12,20-21,23-24H,13-14H2,(H3,26,27)(H2,28,29,30)/t20-,21+,23-,24-/m1/s1
InChIKeyLQZHYAZOLBKANO-CBJLPSGESA-N
XLogP2.28
TPSA146.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamimidoylphenoxy)-N-[3-(2-sulfamoylphenyl)phenyl]acetamide
CID 10295922
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
CID 70091395

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide (CID 11431907) is 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide?
The InChIKey is LQZHYAZOLBKANO-CBJLPSGESA-N. The full InChI is InChI=1S/C25H25N3O6S/c26-25(27)16-4-3-5-18(12-16)34-21-14-32-23-20(13-31-24(21)23)33-17-10-8-15(9-11-17)19-6-1-2-7-22(19)35(28,29)30/h1-12,20-21,23-24H,13-14H2,(H3,26,27)(H2,28,29,30)/t20-,21+,23-,24-/m1/s1.
What are the key properties of 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide?
3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide has a molecular weight of 495.56 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide is sourced from PubChem (CID 11431907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).