[1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C22H22ClN5O3S — CID 62705656

IUPAC[1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22ClN5O3S/c23-21-19-2-1-3-20(18(19)6-9-25-21)32(30,31)28-14-16(15-28)22(29)27-12-10-26(11-13-27)17-4-7-24-8-5-17/h1-9,16H,10-15H2
InChIKeyYKOABICJHYALBV-UHFFFAOYSA-N
MW471.97 g/mol
LogP2.25
Rot. Bonds4

About [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705656) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705656
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name[1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22ClN5O3S/c23-21-19-2-1-3-20(18(19)6-9-25-21)32(30,31)28-14-16(15-28)22(29)27-12-10-26(11-13-27)17-4-7-24-8-5-17/h1-9,16H,10-15H2
InChIKeyYKOABICJHYALBV-UHFFFAOYSA-N
XLogP2.25
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705656) is [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is YKOABICJHYALBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-21-19-2-1-3-20(18(19)6-9-25-21)32(30,31)28-14-16(15-28)22(29)27-12-10-26(11-13-27)17-4-7-24-8-5-17/h1-9,16H,10-15H2.
What are the key properties of [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 471.97 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).