[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C22H27ClN4O3S — CID 31370396

IUPAC[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H27ClN4O3S/c23-20-1-3-21(4-2-20)31(29,30)27-11-7-19(8-12-27)22(28)26-15-13-25(14-16-26)17-18-5-9-24-10-6-18/h1-6,9-10,19H,7-8,11-17H2
InChIKeyXTXYZCINRVQPRV-UHFFFAOYSA-N
MW463.00 g/mol
LogP2.48
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 31370396) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID31370396
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H27ClN4O3S/c23-20-1-3-21(4-2-20)31(29,30)27-11-7-19(8-12-27)22(28)26-15-13-25(14-16-26)17-18-5-9-24-10-6-18/h1-6,9-10,19H,7-8,11-17H2
InChIKeyXTXYZCINRVQPRV-UHFFFAOYSA-N
XLogP2.48
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 30885823
1-[4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55485951
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 52724337
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
(4-chlorophenyl)-[1-(piperidine-4-carbonyl)piperidin-4-yl]methanone;(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 161046033
[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31374086
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 31370396) is [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XTXYZCINRVQPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c23-20-1-3-21(4-2-20)31(29,30)27-11-7-19(8-12-27)22(28)26-15-13-25(14-16-26)17-18-5-9-24-10-6-18/h1-6,9-10,19H,7-8,11-17H2.
What are the key properties of [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 463.00 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31370396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).