N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide

C18H25FN2O3S — CID 96503231

IUPACN-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H25FN2O3S/c1-12-11-14-7-3-5-9-16(14)21(12)18(22)13(2)20-25(23,24)17-10-6-4-8-15(17)19/h4,6,8,10,12-14,16,20H,3,5,7,9,11H2,1-2H3/t12-,13-,14+,16-/m0/s1
InChIKeyCCZXEZBWLPFGQE-AYDFFVQHSA-N
MW368.47 g/mol
LogP2.67
Rot. Bonds4

About N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide

N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 96503231) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID96503231
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC NameN-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H25FN2O3S/c1-12-11-14-7-3-5-9-16(14)21(12)18(22)13(2)20-25(23,24)17-10-6-4-8-15(17)19/h4,6,8,10,12-14,16,20H,3,5,7,9,11H2,1-2H3/t12-,13-,14+,16-/m0/s1
InChIKeyCCZXEZBWLPFGQE-AYDFFVQHSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide with MolForge

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Related Compounds

cyclohexylmethyl (2R)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 25499350
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849453
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
N-[(2S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 55937183
2-[(2-fluorophenyl)sulfonylamino]-N-piperidin-4-ylpropanamide
CID 119387270
2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
CID 119539702
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
2-[(2-fluorophenyl)sulfonylamino]-N-piperidin-4-ylpropanamide;hydrochloride
CID 119387269
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55942363
2-fluoro-N-[(2S)-1-oxo-1-[(2R)-2-propan-2-ylmorpholin-4-yl]propan-2-yl]benzenesulfonamide
CID 97340478
(2S)-N-cyclohexyl-2-(2-fluorophenyl)sulfonylpropanamide
CID 94151255
2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586856

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide (CID 96503231) is N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is CCZXEZBWLPFGQE-AYDFFVQHSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-12-11-14-7-3-5-9-16(14)21(12)18(22)13(2)20-25(23,24)17-10-6-4-8-15(17)19/h4,6,8,10,12-14,16,20H,3,5,7,9,11H2,1-2H3/t12-,13-,14+,16-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 368.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 96503231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).