N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid

C24H32F3N3O8S2 — CID 66939524

IUPACN-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCN(C1)C2S(=O)(=O)CCNS(=O)(=O)C1CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H28F3N3O4S2.C4H4O4/c21-16-10-18(23)17(22)8-13(16)9-19(24)14-7-12-3-5-26(11-14)20(12)31(27,28)6-4-25-32(29,30)15-1-2-15;5-3(6)1-2-4(7)8/h8,10,12,14-15,19-20,25H,1-7,9,11,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12?,14?,19-,20?;/m1./s1
InChIKeyLTWYZBZZPYOKDW-BURISRTFSA-N
MW611.66 g/mol
LogP0.85
Rot. Bonds11

About N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid

N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid (PubChem CID 66939524) has the molecular formula C24H32F3N3O8S2 and a molecular weight of 611.66 g/mol. Its IUPAC name is N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid
PubChem CID66939524
Molecular FormulaC24H32F3N3O8S2
Molecular Weight611.66 g/mol
Exact Mass611.16
IUPAC NameN-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCN(C1)C2S(=O)(=O)CCNS(=O)(=O)C1CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H28F3N3O4S2.C4H4O4/c21-16-10-18(23)17(22)8-13(16)9-19(24)14-7-12-3-5-26(11-14)20(12)31(27,28)6-4-25-32(29,30)15-1-2-15;5-3(6)1-2-4(7)8/h8,10,12,14-15,19-20,25H,1-7,9,11,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12?,14?,19-,20?;/m1./s1
InChIKeyLTWYZBZZPYOKDW-BURISRTFSA-N
XLogP0.85
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.66
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid?
The IUPAC name of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid (CID 66939524) is N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCN(C1)C2S(=O)(=O)CCNS(=O)(=O)C1CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid?
The InChIKey is LTWYZBZZPYOKDW-BURISRTFSA-N. The full InChI is InChI=1S/C20H28F3N3O4S2.C4H4O4/c21-16-10-18(23)17(22)8-13(16)9-19(24)14-7-12-3-5-26(11-14)20(12)31(27,28)6-4-25-32(29,30)15-1-2-15;5-3(6)1-2-4(7)8/h8,10,12,14-15,19-20,25H,1-7,9,11,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12?,14?,19-,20?;/m1./s1.
What are the key properties of N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid?
N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid has a molecular weight of 611.66 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]cyclopropanesulfonamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 66939524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).