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

C21H23F3N4O7S — CID 171557098

IUPAC4-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23F3N4O7S/c1-20(2)34-17-13(27-16-9-25-8-15(28-16)21(22,23)24)10-33-14(18(17)35-20)7-26-36(31,32)12-5-3-11(4-6-12)19(29)30/h3-6,8-9,13-14,17-18,26H,7,10H2,1-2H3,(H,27,28)(H,29,30)/t13-,14+,17+,18-/m0/s1
InChIKeyODLBFGMOPLDCSP-JFTQMJAMSA-N
MW532.50 g/mol
LogP1.87
Rot. Bonds7

About 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

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 (PubChem CID 171557098) has the molecular formula C21H23F3N4O7S and a molecular weight of 532.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID171557098
Molecular FormulaC21H23F3N4O7S
Molecular Weight532.50 g/mol
Exact Mass532.12
IUPAC Name4-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23F3N4O7S/c1-20(2)34-17-13(27-16-9-25-8-15(28-16)21(22,23)24)10-33-14(18(17)35-20)7-26-36(31,32)12-5-3-11(4-6-12)19(29)30/h3-6,8-9,13-14,17-18,26H,7,10H2,1-2H3,(H,27,28)(H,29,30)/t13-,14+,17+,18-/m0/s1
InChIKeyODLBFGMOPLDCSP-JFTQMJAMSA-N
XLogP1.87
TPSA148.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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]benzoic acid
CID 171556709
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
CID 171556799
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
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]methylcarbamoyl]phenyl]benzoic acid
CID 171557295
(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
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]benzoic acid
CID 171557918
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-fluorobenzoic acid
CID 171558437
4-[(3,4-Dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine
CID 171558745
Propyl 4-[(3,4-dihydroxyoxan-2-yl)methylsulfinamoyl]benzoate;6-(trifluoromethyl)pyrazin-2-amine
CID 176953526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is ODLBFGMOPLDCSP-JFTQMJAMSA-N. The full InChI is InChI=1S/C21H23F3N4O7S/c1-20(2)34-17-13(27-16-9-25-8-15(28-16)21(22,23)24)10-33-14(18(17)35-20)7-26-36(31,32)12-5-3-11(4-6-12)19(29)30/h3-6,8-9,13-14,17-18,26H,7,10H2,1-2H3,(H,27,28)(H,29,30)/t13-,14+,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.50 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171557098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).