(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone

C27H32ClN5O3S — CID 53336468

IUPAC(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C27H32ClN5O3S/c1-30-20-23(27(34)32-13-11-22(12-14-32)19-21-7-3-2-4-8-21)26(29-30)37(35,36)33-17-15-31(16-18-33)25-10-6-5-9-24(25)28/h2-10,20,22H,11-19H2,1H3
InChIKeyNAEKGSDQLYBCIZ-UHFFFAOYSA-N
MW542.11 g/mol
LogP3.68
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone (PubChem CID 53336468) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone
PubChem CID53336468
Molecular FormulaC27H32ClN5O3S
Molecular Weight542.11 g/mol
Exact Mass541.19
IUPAC Name(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C27H32ClN5O3S/c1-30-20-23(27(34)32-13-11-22(12-14-32)19-21-7-3-2-4-8-21)26(29-30)37(35,36)33-17-15-31(16-18-33)25-10-6-5-9-24(25)28/h2-10,20,22H,11-19H2,1H3
InChIKeyNAEKGSDQLYBCIZ-UHFFFAOYSA-N
XLogP3.68
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336519
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
CID 53336456
[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336391
(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
CID 3683577
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53336565
(2R)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 34894788
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 53336912
(4-benzylpiperidin-1-yl)-[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 26590906

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone (CID 53336468) is (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone?
The InChIKey is NAEKGSDQLYBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-30-20-23(27(34)32-13-11-22(12-14-32)19-21-7-3-2-4-8-21)26(29-30)37(35,36)33-17-15-31(16-18-33)25-10-6-5-9-24(25)28/h2-10,20,22H,11-19H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone has a molecular weight of 542.11 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 53336468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).