N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide

C20H22F4N2O3S — CID 91937934

IUPACN-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccc(F)cc3)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H22F4N2O3S/c1-30(27,28)25-19(20(22,23)24)16-4-2-14(3-5-16)12-26-10-11-29-18(13-26)15-6-8-17(21)9-7-15/h2-9,18-19,25H,10-13H2,1H3/t18?,19-/m0/s1
InChIKeyMMINFYMWTHZSPV-GGYWPGCISA-N
MW446.47 g/mol
LogP3.55
Rot. Bonds6

About N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide

N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide (PubChem CID 91937934) has the molecular formula C20H22F4N2O3S and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide
PubChem CID91937934
Molecular FormulaC20H22F4N2O3S
Molecular Weight446.47 g/mol
Exact Mass446.13
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccc(F)cc3)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H22F4N2O3S/c1-30(27,28)25-19(20(22,23)24)16-4-2-14(3-5-16)12-26-10-11-29-18(13-26)15-6-8-17(21)9-7-15/h2-9,18-19,25H,10-13H2,1H3/t18?,19-/m0/s1
InChIKeyMMINFYMWTHZSPV-GGYWPGCISA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide (CID 91937934) is N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccc(F)cc3)C2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is MMINFYMWTHZSPV-GGYWPGCISA-N. The full InChI is InChI=1S/C20H22F4N2O3S/c1-30(27,28)25-19(20(22,23)24)16-4-2-14(3-5-16)12-26-10-11-29-18(13-26)15-6-8-17(21)9-7-15/h2-9,18-19,25H,10-13H2,1H3/t18?,19-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide?
N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 446.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 91937934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).