1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine

C22H28ClN3O2S — CID 56679069

IUPAC1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine
SMILESO=S(=O)(C1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O2S/c23-20-10-8-18(9-11-20)22(19-5-4-12-24-17-19)25-13-15-26(16-14-25)29(27,28)21-6-2-1-3-7-21/h4-5,8-12,17,21-22H,1-3,6-7,13-16H2
InChIKeySNBIGQYCRPLBAJ-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.10
Rot. Bonds5

About 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine

1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine (PubChem CID 56679069) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine
PubChem CID56679069
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine
SMILESO=S(=O)(C1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O2S/c23-20-10-8-18(9-11-20)22(19-5-4-12-24-17-19)25-13-15-26(16-14-25)29(27,28)21-6-2-1-3-7-21/h4-5,8-12,17,21-22H,1-3,6-7,13-16H2
InChIKeySNBIGQYCRPLBAJ-UHFFFAOYSA-N
XLogP4.10
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894141
1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
CID 600536
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 2738376
7-Chloro-4-[4-(ethylsulfonyl)piperazino]quinoline
CID 2823694
N-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)pyridine-3-sulfonamide
CID 46229898
US9725436, Entry 8
CID 121481849
US9725436, Entry 4
CID 121481855
US9725436, Entry 7
CID 121481856
N,N-dibenzyl-6-chloropyridine-3-sulfonamide
CID 2433225
4-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-1-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazinone
CID 446345
1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine
CID 446346
3-[1-(3-Chlorobenzyl)-2-piperidinyl]pyridine
CID 2857375

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine?
The IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine (CID 56679069) is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine is O=S(=O)(C1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine?
The InChIKey is SNBIGQYCRPLBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c23-20-10-8-18(9-11-20)22(19-5-4-12-24-17-19)25-13-15-26(16-14-25)29(27,28)21-6-2-1-3-7-21/h4-5,8-12,17,21-22H,1-3,6-7,13-16H2.
What are the key properties of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine?
1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine has a molecular weight of 434.01 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-cyclohexylsulfonylpiperazine is sourced from PubChem (CID 56679069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).