N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide

C20H22ClF3N2O3S — CID 91937930

IUPACN-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccccc3Cl)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O3S/c1-30(27,28)25-19(20(22,23)24)15-8-6-14(7-9-15)12-26-10-11-29-18(13-26)16-4-2-3-5-17(16)21/h2-9,18-19,25H,10-13H2,1H3/t18?,19-/m0/s1
InChIKeyIZSIOYYUIHWQLI-GGYWPGCISA-N
MW462.92 g/mol
LogP4.07
Rot. Bonds6

About N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide

N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide (PubChem CID 91937930) has the molecular formula C20H22ClF3N2O3S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
PubChem CID91937930
Molecular FormulaC20H22ClF3N2O3S
Molecular Weight462.92 g/mol
Exact Mass462.10
IUPAC NameN-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccccc3Cl)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O3S/c1-30(27,28)25-19(20(22,23)24)15-8-6-14(7-9-15)12-26-10-11-29-18(13-26)16-4-2-3-5-17(16)21/h2-9,18-19,25H,10-13H2,1H3/t18?,19-/m0/s1
InChIKeyIZSIOYYUIHWQLI-GGYWPGCISA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide (CID 91937930) is N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccccc3Cl)C2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The InChIKey is IZSIOYYUIHWQLI-GGYWPGCISA-N. The full InChI is InChI=1S/C20H22ClF3N2O3S/c1-30(27,28)25-19(20(22,23)24)15-8-6-14(7-9-15)12-26-10-11-29-18(13-26)16-4-2-3-5-17(16)21/h2-9,18-19,25H,10-13H2,1H3/t18?,19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide has a molecular weight of 462.92 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[2-(2-chlorophenyl)morpholin-4-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide is sourced from PubChem (CID 91937930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).