N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide

C24H28F3N3O3S — CID 66939642

IUPACN-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28F3N3O3S/c25-20-14-22(27)21(26)12-15(20)13-23(28)16-10-17-6-7-18(11-16)30(17)24(31)8-9-29-34(32,33)19-4-2-1-3-5-19/h1-5,12,14,16-18,23,29H,6-11,13,28H2/t16?,17?,18?,23-/m1/s1
InChIKeyIAONEZNQNDCJGC-DNWXHASSSA-N
MW495.57 g/mol
LogP3.11
Rot. Bonds8

About N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide

N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 66939642) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID66939642
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28F3N3O3S/c25-20-14-22(27)21(26)12-15(20)13-23(28)16-10-17-6-7-18(11-16)30(17)24(31)8-9-29-34(32,33)19-4-2-1-3-5-19/h1-5,12,14,16-18,23,29H,6-11,13,28H2/t16?,17?,18?,23-/m1/s1
InChIKeyIAONEZNQNDCJGC-DNWXHASSSA-N
XLogP3.11
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 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) is N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is IAONEZNQNDCJGC-DNWXHASSSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c25-20-14-22(27)21(26)12-15(20)13-23(28)16-10-17-6-7-18(11-16)30(17)24(31)8-9-29-34(32,33)19-4-2-1-3-5-19/h1-5,12,14,16-18,23,29H,6-11,13,28H2/t16?,17?,18?,23-/m1/s1.
What are the key properties of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide?
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 495.57 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 66939642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).