N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide

C20H24ClFN2O4S2 — CID 10195535

IUPACN-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cc2ccccc2F)CC1
InChIInChI=1S/C20H24ClFN2O4S2/c1-29(25,26)23-14-15-8-10-24(11-9-15)30(27,28)20-7-6-18(21)13-17(20)12-16-4-2-3-5-19(16)22/h2-7,13,15,23H,8-12,14H2,1H3
InChIKeyPAVCEUHTJHZDGV-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.02
Rot. Bonds7

About N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide

N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide (PubChem CID 10195535) has the molecular formula C20H24ClFN2O4S2 and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
PubChem CID10195535
Molecular FormulaC20H24ClFN2O4S2
Molecular Weight475.01 g/mol
Exact Mass474.09
IUPAC NameN-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cc2ccccc2F)CC1
InChIInChI=1S/C20H24ClFN2O4S2/c1-29(25,26)23-14-15-8-10-24(11-9-15)30(27,28)20-7-6-18(21)13-17(20)12-16-4-2-3-5-19(16)22/h2-7,13,15,23H,8-12,14H2,1H3
InChIKeyPAVCEUHTJHZDGV-UHFFFAOYSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide (CID 10195535) is N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cc2ccccc2F)CC1.
What is the InChIKey of N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is PAVCEUHTJHZDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S2/c1-29(25,26)23-14-15-8-10-24(11-9-15)30(27,28)20-7-6-18(21)13-17(20)12-16-4-2-3-5-19(16)22/h2-7,13,15,23H,8-12,14H2,1H3.
What are the key properties of N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 475.01 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 10195535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).