N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide

C23H27F3N2O2S — CID 170331045

IUPACN-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide
SMILESCN([C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F)S(=O)(=O)C1CC1
InChIInChI=1S/C23H27F3N2O2S/c1-22(2)19-7-5-4-6-16(19)14-20(22)27-17-10-8-15(9-11-17)21(23(24,25)26)28(3)31(29,30)18-12-13-18/h4-11,18,20-21,27H,12-14H2,1-3H3/t20?,21-/m0/s1
InChIKeyRSOWOHHFAVEJEY-LBAQZLPGSA-N
MW452.54 g/mol
LogP5.03
Rot. Bonds6

About N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide

N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide (PubChem CID 170331045) has the molecular formula C23H27F3N2O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide
PubChem CID170331045
Molecular FormulaC23H27F3N2O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide
SMILESCN([C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F)S(=O)(=O)C1CC1
InChIInChI=1S/C23H27F3N2O2S/c1-22(2)19-7-5-4-6-16(19)14-20(22)27-17-10-8-15(9-11-17)21(23(24,25)26)28(3)31(29,30)18-12-13-18/h4-11,18,20-21,27H,12-14H2,1-3H3/t20?,21-/m0/s1
InChIKeyRSOWOHHFAVEJEY-LBAQZLPGSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide (CID 170331045) is N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide is CN([C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F)S(=O)(=O)C1CC1.
What is the InChIKey of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide?
The InChIKey is RSOWOHHFAVEJEY-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H27F3N2O2S/c1-22(2)19-7-5-4-6-16(19)14-20(22)27-17-10-8-15(9-11-17)21(23(24,25)26)28(3)31(29,30)18-12-13-18/h4-11,18,20-21,27H,12-14H2,1-3H3/t20?,21-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide?
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide has a molecular weight of 452.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 170331045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).