3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid

C32H36F3N3O7S2 — CID 87211746

IUPAC3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc(S(=O)(=O)C(=O)CCN2[C@@H]3CC[C@H]2CC([C@H](N)Cc2cc(F)c(F)cc2F)C3)c1
InChIInChI=1S/C25H28F3N3O4S.C7H8O3S/c26-20-13-22(28)21(27)11-15(20)12-23(29)16-8-17-4-5-18(9-16)31(17)7-6-24(32)36(34,35)19-3-1-2-14(10-19)25(30)33;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,10-11,13,16-18,23H,4-9,12,29H2,(H2,30,33);2-5H,1H3,(H,8,9,10)/t16?,17-,18+,23-;/m1./s1
InChIKeyXSMZDUMHZNHMHZ-OZVCBHLDSA-N
MW695.78 g/mol
LogP3.95
Rot. Bonds9

About 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid

3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid (PubChem CID 87211746) has the molecular formula C32H36F3N3O7S2 and a molecular weight of 695.78 g/mol. Its IUPAC name is 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid
PubChem CID87211746
Molecular FormulaC32H36F3N3O7S2
Molecular Weight695.78 g/mol
Exact Mass695.19
IUPAC Name3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc(S(=O)(=O)C(=O)CCN2[C@@H]3CC[C@H]2CC([C@H](N)Cc2cc(F)c(F)cc2F)C3)c1
InChIInChI=1S/C25H28F3N3O4S.C7H8O3S/c26-20-13-22(28)21(27)11-15(20)12-23(29)16-8-17-4-5-18(9-16)31(17)7-6-24(32)36(34,35)19-3-1-2-14(10-19)25(30)33;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,10-11,13,16-18,23H,4-9,12,29H2,(H2,30,33);2-5H,1H3,(H,8,9,10)/t16?,17-,18+,23-;/m1./s1
InChIKeyXSMZDUMHZNHMHZ-OZVCBHLDSA-N
XLogP3.95
TPSA177.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.78
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]formamide;4-methylbenzenesulfonic acid
CID 87677783
N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid
CID 87211658
N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 76674384
N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide
CID 66940102
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
CID 66939642
3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide
CID 143553585
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
CID 87679047
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 24799183
1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one
CID 76674332
1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one
CID 70311047
1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
CID 143553604
(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine
CID 91321890

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid (CID 87211746) is 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc(S(=O)(=O)C(=O)CCN2[C@@H]3CC[C@H]2CC([C@H](N)Cc2cc(F)c(F)cc2F)C3)c1.
What is the InChIKey of 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid?
The InChIKey is XSMZDUMHZNHMHZ-OZVCBHLDSA-N. The full InChI is InChI=1S/C25H28F3N3O4S.C7H8O3S/c26-20-13-22(28)21(27)11-15(20)12-23(29)16-8-17-4-5-18(9-16)31(17)7-6-24(32)36(34,35)19-3-1-2-14(10-19)25(30)33;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,10-11,13,16-18,23H,4-9,12,29H2,(H2,30,33);2-5H,1H3,(H,8,9,10)/t16?,17-,18+,23-;/m1./s1.
What are the key properties of 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid?
3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid has a molecular weight of 695.78 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87211746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).