[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone

C23H28ClN3O3S — CID 45017329

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c24-22-9-5-4-6-20(22)18-25-12-10-19(11-13-25)23(28)26-14-16-27(17-15-26)31(29,30)21-7-2-1-3-8-21/h1-9,19H,10-18H2
InChIKeyMLWDZGNLVOQIFB-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.09
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone (PubChem CID 45017329) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
PubChem CID45017329
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c24-22-9-5-4-6-20(22)18-25-12-10-19(11-13-25)23(28)26-14-16-27(17-15-26)31(29,30)21-7-2-1-3-8-21/h1-9,19H,10-18H2
InChIKeyMLWDZGNLVOQIFB-UHFFFAOYSA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19333624
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
(4-benzhydrylpiperazin-1-yl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 2903813
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46770473
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559695
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559694

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone (CID 45017329) is [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is MLWDZGNLVOQIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c24-22-9-5-4-6-20(22)18-25-12-10-19(11-13-25)23(28)26-14-16-27(17-15-26)31(29,30)21-7-2-1-3-8-21/h1-9,19H,10-18H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 462.02 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 45017329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).