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

C22H22ClN5O3S — CID 62705657

IUPAC[1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnc(Cl)cc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22ClN5O3S/c23-21-12-19-16(13-25-21)2-1-3-20(19)32(30,31)28-14-17(15-28)22(29)27-10-8-26(9-11-27)18-4-6-24-7-5-18/h1-7,12-13,17H,8-11,14-15H2
InChIKeyWNRDKOXXIKTWSH-UHFFFAOYSA-N
MW471.97 g/mol
LogP2.25
Rot. Bonds4

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

[1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705657) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705657
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name[1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnc(Cl)cc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22ClN5O3S/c23-21-12-19-16(13-25-21)2-1-3-20(19)32(30,31)28-14-17(15-28)22(29)27-10-8-26(9-11-27)18-4-6-24-7-5-18/h1-7,12-13,17H,8-11,14-15H2
InChIKeyWNRDKOXXIKTWSH-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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Related Compounds

(4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl)-(3,4,5,6-Tetrahydro-2h-(1,4')Bipyridinyl-4-Yl)-Methanone
CID 446399
[1-[(6-Chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705316
[1-[(6-Chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705483
[1-(5-Isoquinolinylsulfonyl)-3-azetidinyl][4-(4-pyridinyl)-1-piperazinyl]-methanone
CID 62705488
[1-(1-Chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705656
[4-(2-Chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705660
[4-(2,6-Dimethyl-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705661
(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705830
(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705831
[Hexahydro-5-(4-pyridinyl)pyrrolo[3,4-c]pyrrol-2(1H)-yl][1-(5-isoquinolinylsulfonyl)-3-azetidinyl]-methanone
CID 62705832
[4-(4-Chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 5308706
Isoquinolinesulfon-5-yl-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amide
CID 16748740

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705657) is [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3cnc(Cl)cc23)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WNRDKOXXIKTWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-21-12-19-16(13-25-21)2-1-3-20(19)32(30,31)28-14-17(15-28)22(29)27-10-8-26(9-11-27)18-4-6-24-7-5-18/h1-7,12-13,17H,8-11,14-15H2.
What are the key properties of [1-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(3-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-(3-chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).