methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate

C22H25F3N4O7S — CID 171556927

IUPACmethyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C22H25F3N4O7S/c1-21(2)35-18-14(28-17-10-26-9-16(29-17)22(23,24)25)11-34-15(19(18)36-21)8-27-37(31,32)13-6-4-12(5-7-13)20(30)33-3/h4-7,9-10,14-15,18-19,27H,8,11H2,1-3H3,(H,28,29)/t14-,15+,18+,19-/m0/s1
InChIKeyFRNBAXBIODMPNB-SFUIVIKGSA-N
MW546.52 g/mol
LogP1.96
Rot. Bonds7

About methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate

methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate (PubChem CID 171556927) has the molecular formula C22H25F3N4O7S and a molecular weight of 546.52 g/mol. Its IUPAC name is methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate
PubChem CID171556927
Molecular FormulaC22H25F3N4O7S
Molecular Weight546.52 g/mol
Exact Mass546.14
IUPAC Namemethyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C22H25F3N4O7S/c1-21(2)35-18-14(28-17-10-26-9-16(29-17)22(23,24)25)11-34-15(19(18)36-21)8-27-37(31,32)13-6-4-12(5-7-13)20(30)33-3/h4-7,9-10,14-15,18-19,27H,8,11H2,1-3H3,(H,28,29)/t14-,15+,18+,19-/m0/s1
InChIKeyFRNBAXBIODMPNB-SFUIVIKGSA-N
XLogP1.96
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
CID 171556799
4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoic acid
CID 171557098
methyl 4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoate
CID 171557339
(5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid
CID 171557363
4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 171557462
tert-butyl 4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]benzoate
CID 171557912
methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoylamino]benzoate
CID 171557934
4-[(3,4-Dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine
CID 171558745
methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate
CID 171558786
benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 171558849
Propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine
CID 176953526
benzyl 5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pentanoate
CID 178008004

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate (CID 171556927) is methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate?
The InChIKey is FRNBAXBIODMPNB-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H25F3N4O7S/c1-21(2)35-18-14(28-17-10-26-9-16(29-17)22(23,24)25)11-34-15(19(18)36-21)8-27-37(31,32)13-6-4-12(5-7-13)20(30)33-3/h4-7,9-10,14-15,18-19,27H,8,11H2,1-3H3,(H,28,29)/t14-,15+,18+,19-/m0/s1.
What are the key properties of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate?
methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate has a molecular weight of 546.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 171556927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).