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

C24H28F3N3O3S — CID 76674384

IUPACN-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2C3CCC2CC(C(N)Cc2cc(F)c(F)cc2F)C3)cc1
InChIInChI=1S/C24H28F3N3O3S/c1-14-2-6-19(7-3-14)34(32,33)29-13-24(31)30-17-4-5-18(30)9-16(8-17)23(28)11-15-10-21(26)22(27)12-20(15)25/h2-3,6-7,10,12,16-18,23,29H,4-5,8-9,11,13,28H2,1H3
InChIKeyDTFFOZXHSHLTCN-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.03
Rot. Bonds7

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

N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 76674384) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID76674384
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2C3CCC2CC(C(N)Cc2cc(F)c(F)cc2F)C3)cc1
InChIInChI=1S/C24H28F3N3O3S/c1-14-2-6-19(7-3-14)34(32,33)29-13-24(31)30-17-4-5-18(30)9-16(8-17)23(28)11-15-10-21(26)22(27)12-20(15)25/h2-3,6-7,10,12,16-18,23,29H,4-5,8-9,11,13,28H2,1H3
InChIKeyDTFFOZXHSHLTCN-UHFFFAOYSA-N
XLogP3.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.03
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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Related Compounds

N-{4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl}-2,4-difluorobenzene-1-sulfonamide
CID 23645581
Cyclohexylglycine derived inhibitor, 6
CID 23647712
Cyclohexylalanine derived inhibitor, 17
CID 23647715
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895826
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570763
N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin-1-yl-ethyl)-cyclohexyl]-2,4-difluoro-benzenesulfonamide
CID 9952894
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 11362130
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzenesulfonamide
CID 45269976
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluorobenzenesulfonamide
CID 45270806
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-fluorobenzenesulfonamide
CID 45273390
N-[2-(1-cyclohexen-1-yl)ethyl]-2-{(2-fluorobenzyl)[(4-methylphenyl)sulfonyl]amino}acetamide
CID 1815035
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid phenethyl-amide
CID 3154010

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 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) is N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)N2C3CCC2CC(C(N)Cc2cc(F)c(F)cc2F)C3)cc1.
What is the InChIKey of N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is DTFFOZXHSHLTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-14-2-6-19(7-3-14)34(32,33)29-13-24(31)30-17-4-5-18(30)9-16(8-17)23(28)11-15-10-21(26)22(27)12-20(15)25/h2-3,6-7,10,12,16-18,23,29H,4-5,8-9,11,13,28H2,1H3.
What are the key properties of N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 495.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 76674384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).