[4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

C21H25ClN4O3S — CID 3236518

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3S/c22-18-3-5-19(6-4-18)24-12-14-25(15-13-24)21(27)17-7-10-26(11-8-17)30(28,29)20-2-1-9-23-16-20/h1-6,9,16-17H,7-8,10-15H2
InChIKeyPYDWSVCIKBSDKD-UHFFFAOYSA-N
MW448.98 g/mol
LogP2.48
Rot. Bonds4

About [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

[4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 3236518) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
PubChem CID3236518
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3S/c22-18-3-5-19(6-4-18)24-12-14-25(15-13-24)21(27)17-7-10-26(11-8-17)30(28,29)20-2-1-9-23-16-20/h1-6,9,16-17H,7-8,10-15H2
InChIKeyPYDWSVCIKBSDKD-UHFFFAOYSA-N
XLogP2.48
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone (CID 3236518) is [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is PYDWSVCIKBSDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c22-18-3-5-19(6-4-18)24-12-14-25(15-13-24)21(27)17-7-10-26(11-8-17)30(28,29)20-2-1-9-23-16-20/h1-6,9,16-17H,7-8,10-15H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 448.98 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 3236518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).