1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine

C23H29ClN4O2S — CID 70280894

IUPAC1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESO=S(=O)(C=Cc1ccc(Cl)cc1)N1CCC(CN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-12-7-21(8-13-28)19-26-14-16-27(17-15-26)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2
InChIKeyUATFYVKSHAIVRB-UHFFFAOYSA-N
MW461.03 g/mol
LogP3.57
Rot. Bonds6

About 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine

1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine (PubChem CID 70280894) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine
PubChem CID70280894
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC Name1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESO=S(=O)(C=Cc1ccc(Cl)cc1)N1CCC(CN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-12-7-21(8-13-28)19-26-14-16-27(17-15-26)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2
InChIKeyUATFYVKSHAIVRB-UHFFFAOYSA-N
XLogP3.57
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine
CID 73048536
1-[2-(4-chlorophenyl)ethenylsulfonyl]-4-ethylpiperazine
CID 78687053
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
CID 70759625
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 60557462
[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 54251653
4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]cyclohexan-1-amine
CID 60849989
1-[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-3-yl]-N-methylmethanamine
CID 61204756
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
4-[(2-ethylimidazol-1-yl)methyl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine
CID 90494156
1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperidin-4-amine
CID 79868256
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The IUPAC name of 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine (CID 70280894) is 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine is O=S(=O)(C=Cc1ccc(Cl)cc1)N1CCC(CN2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The InChIKey is UATFYVKSHAIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-12-7-21(8-13-28)19-26-14-16-27(17-15-26)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2.
What are the key properties of 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine?
1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine has a molecular weight of 461.03 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine is sourced from PubChem (CID 70280894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).