(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine

C24H31Cl2N3O2S — CID 126670146

IUPAC(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine
SMILESCS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)N(C2CCNCC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H31Cl2N3O2S/c1-32(30,31)29-17-23(14-18-2-6-20(25)7-3-18)28(22-10-12-27-13-11-22)16-24(29)15-19-4-8-21(26)9-5-19/h2-9,22-24,27H,10-17H2,1H3/t23?,24-/m0/s1
InChIKeyKRNQXEAZFNJCOD-CGAIIQECSA-N
MW496.50 g/mol
LogP3.85
Rot. Bonds6

About (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine

(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine (PubChem CID 126670146) has the molecular formula C24H31Cl2N3O2S and a molecular weight of 496.50 g/mol. Its IUPAC name is (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine.

Molecular Properties

Compound Name(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine
PubChem CID126670146
Molecular FormulaC24H31Cl2N3O2S
Molecular Weight496.50 g/mol
Exact Mass495.15
IUPAC Name(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine
SMILESCS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)N(C2CCNCC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H31Cl2N3O2S/c1-32(30,31)29-17-23(14-18-2-6-20(25)7-3-18)28(22-10-12-27-13-11-22)16-24(29)15-19-4-8-21(26)9-5-19/h2-9,22-24,27H,10-17H2,1H3/t23?,24-/m0/s1
InChIKeyKRNQXEAZFNJCOD-CGAIIQECSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-chlorophenyl)methyl]-1-methyl-4-piperidin-4-ylpiperazin-2-yl]methanol
CID 126668161
tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
[5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]methanol;ethane
CID 155576987
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155765909
5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
CID 155577029
CID 161010257
CID 161010257
(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
CID 157266073
(2S,4R)-2-[(4-chlorophenyl)methyl]-4-methoxy-1-piperidin-4-ylpiperidine;hydrochloride
CID 126641936
(6S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-one
CID 126669797
(3S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-ol
CID 146252913
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine?
The IUPAC name of (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine (CID 126670146) is (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine.
What is the SMILES notation for (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine?
The canonical SMILES for (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine is CS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)N(C2CCNCC2)C[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine?
The InChIKey is KRNQXEAZFNJCOD-CGAIIQECSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2S/c1-32(30,31)29-17-23(14-18-2-6-20(25)7-3-18)28(22-10-12-27-13-11-22)16-24(29)15-19-4-8-21(26)9-5-19/h2-9,22-24,27H,10-17H2,1H3/t23?,24-/m0/s1.
What are the key properties of (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine?
(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine has a molecular weight of 496.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine is sourced from PubChem (CID 126670146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).