[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C24H30ClN3O5S2 — CID 46770473

IUPAC[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)CC2)cc1
InChIInChI=1S/C24H30ClN3O5S2/c1-19-6-8-22(9-7-19)35(32,33)28-16-14-26(15-17-28)24(29)20-10-12-27(13-11-20)34(30,31)18-21-4-2-3-5-23(21)25/h2-9,20H,10-18H2,1H3
InChIKeyHUIOYYQUUBEHBG-UHFFFAOYSA-N
MW540.11 g/mol
LogP2.72
Rot. Bonds6

About [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46770473) has the molecular formula C24H30ClN3O5S2 and a molecular weight of 540.11 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46770473
Molecular FormulaC24H30ClN3O5S2
Molecular Weight540.11 g/mol
Exact Mass539.13
IUPAC Name[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)CC2)cc1
InChIInChI=1S/C24H30ClN3O5S2/c1-19-6-8-22(9-7-19)35(32,33)28-16-14-26(15-17-28)24(29)20-10-12-27(13-11-20)34(30,31)18-21-4-2-3-5-23(21)25/h2-9,20H,10-18H2,1H3
InChIKeyHUIOYYQUUBEHBG-UHFFFAOYSA-N
XLogP2.72
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 52724337
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
1-[(2-chlorophenyl)methylsulfonyl]-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 99956036
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 46770473) is [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)CC2)cc1.
What is the InChIKey of [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HUIOYYQUUBEHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S2/c1-19-6-8-22(9-7-19)35(32,33)28-16-14-26(15-17-28)24(29)20-10-12-27(13-11-20)34(30,31)18-21-4-2-3-5-23(21)25/h2-9,20H,10-18H2,1H3.
What are the key properties of [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 540.11 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46770473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).