N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide

C27H30F2N2O2S — CID 46932798

IUPACN-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide
SMILESCc1cc(-c2ccccc2CCNS(C)(=O)=O)ccc1[C@H]1CNCC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C27H30F2N2O2S/c1-18-13-20(25-6-4-3-5-19(25)9-12-31-34(2,32)33)7-8-24(18)27-17-30-11-10-26(27)21-14-22(28)16-23(29)15-21/h3-8,13-16,26-27,30-31H,9-12,17H2,1-2H3/t26-,27-/m1/s1
InChIKeyGAIYHGMSGGMEIU-KAYWLYCHSA-N
MW484.61 g/mol
LogP4.89
Rot. Bonds7

About N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide

N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide (PubChem CID 46932798) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide
PubChem CID46932798
Molecular FormulaC27H30F2N2O2S
Molecular Weight484.61 g/mol
Exact Mass484.20
IUPAC NameN-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide
SMILESCc1cc(-c2ccccc2CCNS(C)(=O)=O)ccc1[C@H]1CNCC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C27H30F2N2O2S/c1-18-13-20(25-6-4-3-5-19(25)9-12-31-34(2,32)33)7-8-24(18)27-17-30-11-10-26(27)21-14-22(28)16-23(29)15-21/h3-8,13-16,26-27,30-31H,9-12,17H2,1-2H3/t26-,27-/m1/s1
InChIKeyGAIYHGMSGGMEIU-KAYWLYCHSA-N
XLogP4.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide (CID 46932798) is N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide is Cc1cc(-c2ccccc2CCNS(C)(=O)=O)ccc1[C@H]1CNCC[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is GAIYHGMSGGMEIU-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-18-13-20(25-6-4-3-5-19(25)9-12-31-34(2,32)33)7-8-24(18)27-17-30-11-10-26(27)21-14-22(28)16-23(29)15-21/h3-8,13-16,26-27,30-31H,9-12,17H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide?
N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 484.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 46932798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).