N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide

C26H32F3N3O3S — CID 118722421

IUPACN-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C26H32F3N3O3S/c1-16-6-8-21(9-7-16)36(34,35)31-15-20-11-17-4-2-3-5-25(17)32(20)26(33)13-19(30)10-18-12-23(28)24(29)14-22(18)27/h6-9,12,14,17,19-20,25,31H,2-5,10-11,13,15,30H2,1H3/t17-,19+,20-,25-/m0/s1
InChIKeyUPYWNAQJAZBAGX-UJAPCULTSA-N
MW523.62 g/mol
LogP3.81
Rot. Bonds8

About N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 118722421) has the molecular formula C26H32F3N3O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID118722421
Molecular FormulaC26H32F3N3O3S
Molecular Weight523.62 g/mol
Exact Mass523.21
IUPAC NameN-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C26H32F3N3O3S/c1-16-6-8-21(9-7-16)36(34,35)31-15-20-11-17-4-2-3-5-25(17)32(20)26(33)13-19(30)10-18-12-23(28)24(29)14-22(18)27/h6-9,12,14,17,19-20,25,31H,2-5,10-11,13,15,30H2,1H3/t17-,19+,20-,25-/m0/s1
InChIKeyUPYWNAQJAZBAGX-UJAPCULTSA-N
XLogP3.81
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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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, 16
CID 23647713
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-{4-[(S)-1-Amino-2-((R)-3-fluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-2,4-difluoro-benzenesulfonamide
CID 10342016

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide (CID 118722421) is N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.
What is the InChIKey of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is UPYWNAQJAZBAGX-UJAPCULTSA-N. The full InChI is InChI=1S/C26H32F3N3O3S/c1-16-6-8-21(9-7-16)36(34,35)31-15-20-11-17-4-2-3-5-25(17)32(20)26(33)13-19(30)10-18-12-23(28)24(29)14-22(18)27/h6-9,12,14,17,19-20,25,31H,2-5,10-11,13,15,30H2,1H3/t17-,19+,20-,25-/m0/s1.
What are the key properties of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 523.62 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118722421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).