N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C21H27ClF2N2O2S — CID 158888011

IUPACN-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1cccc(CN2CCCC(c3ccc(F)c(F)c3)C2)c1.Cl
InChIInChI=1S/C21H26F2N2O2S.ClH/c1-15(24-28(2,26)27)17-6-3-5-16(11-17)13-25-10-4-7-19(14-25)18-8-9-20(22)21(23)12-18;/h3,5-6,8-9,11-12,15,19,24H,4,7,10,13-14H2,1-2H3;1H/t15-,19?;/m1./s1
InChIKeyCAZAKNUSSJEHCM-FMBFNYOVSA-N
MW444.98 g/mol
LogP4.38
Rot. Bonds6

About N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 158888011) has the molecular formula C21H27ClF2N2O2S and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID158888011
Molecular FormulaC21H27ClF2N2O2S
Molecular Weight444.98 g/mol
Exact Mass444.14
IUPAC NameN-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1cccc(CN2CCCC(c3ccc(F)c(F)c3)C2)c1.Cl
InChIInChI=1S/C21H26F2N2O2S.ClH/c1-15(24-28(2,26)27)17-6-3-5-16(11-17)13-25-10-4-7-19(14-25)18-8-9-20(22)21(23)12-18;/h3,5-6,8-9,11-12,15,19,24H,4,7,10,13-14H2,1-2H3;1H/t15-,19?;/m1./s1
InChIKeyCAZAKNUSSJEHCM-FMBFNYOVSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 158888011) is N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1cccc(CN2CCCC(c3ccc(F)c(F)c3)C2)c1.Cl.
What is the InChIKey of N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is CAZAKNUSSJEHCM-FMBFNYOVSA-N. The full InChI is InChI=1S/C21H26F2N2O2S.ClH/c1-15(24-28(2,26)27)17-6-3-5-16(11-17)13-25-10-4-7-19(14-25)18-8-9-20(22)21(23)12-18;/h3,5-6,8-9,11-12,15,19,24H,4,7,10,13-14H2,1-2H3;1H/t15-,19?;/m1./s1.
What are the key properties of N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 444.98 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 158888011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).