N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide

C27H30ClFN2O2S — CID 23108716

IUPACN-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30ClFN2O2S/c1-34(32,33)31(19-22-5-4-7-25(28)17-22)20-24-6-2-3-8-27(24)23-13-15-30(16-14-23)18-21-9-11-26(29)12-10-21/h2-12,17,23H,13-16,18-20H2,1H3
InChIKeyCKKLKQNNHXZBMI-UHFFFAOYSA-N
MW501.07 g/mol
LogP5.82
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide

N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 23108716) has the molecular formula C27H30ClFN2O2S and a molecular weight of 501.07 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID23108716
Molecular FormulaC27H30ClFN2O2S
Molecular Weight501.07 g/mol
Exact Mass500.17
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30ClFN2O2S/c1-34(32,33)31(19-22-5-4-7-25(28)17-22)20-24-6-2-3-8-27(24)23-13-15-30(16-14-23)18-21-9-11-26(29)12-10-21/h2-12,17,23H,13-16,18-20H2,1H3
InChIKeyCKKLKQNNHXZBMI-UHFFFAOYSA-N
XLogP5.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide (CID 23108716) is N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is CKKLKQNNHXZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O2S/c1-34(32,33)31(19-22-5-4-7-25(28)17-22)20-24-6-2-3-8-27(24)23-13-15-30(16-14-23)18-21-9-11-26(29)12-10-21/h2-12,17,23H,13-16,18-20H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide?
N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 501.07 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 23108716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).