[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone

C25H27ClN4O3S — CID 5308706

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c26-21-6-8-22(9-7-21)28-15-17-29(18-16-28)25(31)20-10-13-30(14-11-20)34(32,33)23-5-1-3-19-4-2-12-27-24(19)23/h1-9,12,20H,10-11,13-18H2
InChIKeyYXPQTWBEQUCZLF-UHFFFAOYSA-N
MW499.04 g/mol
LogP3.64
Rot. Bonds4

About [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone

[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 5308706) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
PubChem CID5308706
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c26-21-6-8-22(9-7-21)28-15-17-29(18-16-28)25(31)20-10-13-30(14-11-20)34(32,33)23-5-1-3-19-4-2-12-27-24(19)23/h1-9,12,20H,10-11,13-18H2
InChIKeyYXPQTWBEQUCZLF-UHFFFAOYSA-N
XLogP3.64
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 53.64
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-quinolin-8-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone (CID 5308706) is [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is YXPQTWBEQUCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c26-21-6-8-22(9-7-21)28-15-17-29(18-16-28)25(31)20-10-13-30(14-11-20)34(32,33)23-5-1-3-19-4-2-12-27-24(19)23/h1-9,12,20H,10-11,13-18H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 499.04 g/mol, XLogP of 3.64, 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-quinolin-8-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 5308706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).