[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

C22H27ClN4O3S — CID 3245592

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1
InChIInChI=1S/C22H27ClN4O3S/c1-17-4-5-19(23)15-21(17)25-11-13-26(14-12-25)22(28)18-6-9-27(10-7-18)31(29,30)20-3-2-8-24-16-20/h2-5,8,15-16,18H,6-7,9-14H2,1H3
InChIKeyXWDWVAFPRIAFDI-UHFFFAOYSA-N
MW463.00 g/mol
LogP2.79
Rot. Bonds4

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 3245592) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
PubChem CID3245592
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1
InChIInChI=1S/C22H27ClN4O3S/c1-17-4-5-19(23)15-21(17)25-11-13-26(14-12-25)22(28)18-6-9-27(10-7-18)31(29,30)20-3-2-8-24-16-20/h2-5,8,15-16,18H,6-7,9-14H2,1H3
InChIKeyXWDWVAFPRIAFDI-UHFFFAOYSA-N
XLogP2.79
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone (CID 3245592) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is XWDWVAFPRIAFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-17-4-5-19(23)15-21(17)25-11-13-26(14-12-25)22(28)18-6-9-27(10-7-18)31(29,30)20-3-2-8-24-16-20/h2-5,8,15-16,18H,6-7,9-14H2,1H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 463.00 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 3245592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).