1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide

C18H18F3NO3SSe — CID 134959886

IUPAC1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
SMILESCOc1cccc(C)c1[Se][C@H]1Cc2ccccc2[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H18F3NO3SSe/c1-11-6-5-9-14(25-2)17(11)27-15-10-12-7-3-4-8-13(12)16(15)22-26(23,24)18(19,20)21/h3-9,15-16,22H,10H2,1-2H3/t15-,16-/m0/s1
InChIKeyBFLYHRBPLOKDTD-HOTGVXAUSA-N
MW464.37 g/mol
LogP2.86
Rot. Bonds5

About 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide

1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide (PubChem CID 134959886) has the molecular formula C18H18F3NO3SSe and a molecular weight of 464.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
PubChem CID134959886
Molecular FormulaC18H18F3NO3SSe
Molecular Weight464.37 g/mol
Exact Mass465.01
IUPAC Name1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
SMILESCOc1cccc(C)c1[Se][C@H]1Cc2ccccc2[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H18F3NO3SSe/c1-11-6-5-9-14(25-2)17(11)27-15-10-12-7-3-4-8-13(12)16(15)22-26(23,24)18(19,20)21/h3-9,15-16,22H,10H2,1-2H3/t15-,16-/m0/s1
InChIKeyBFLYHRBPLOKDTD-HOTGVXAUSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide (CID 134959886) is 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide is COc1cccc(C)c1[Se][C@H]1Cc2ccccc2[C@@H]1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
The InChIKey is BFLYHRBPLOKDTD-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18F3NO3SSe/c1-11-6-5-9-14(25-2)17(11)27-15-10-12-7-3-4-8-13(12)16(15)22-26(23,24)18(19,20)21/h3-9,15-16,22H,10H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide has a molecular weight of 464.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1S,2S)-2-(2-methoxy-6-methylphenyl)selanyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide is sourced from PubChem (CID 134959886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).