[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone

C22H22ClN5O3S — CID 62705660

IUPAC[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN5O3S/c23-21-12-18(4-7-25-21)26-8-10-27(11-9-26)22(29)17-14-28(15-17)32(30,31)20-3-1-2-16-13-24-6-5-19(16)20/h1-7,12-13,17H,8-11,14-15H2
InChIKeyTZROSTOPAYYONU-UHFFFAOYSA-N
MW471.97 g/mol
LogP2.25
Rot. Bonds4

About [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone

[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone (PubChem CID 62705660) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
PubChem CID62705660
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN5O3S/c23-21-12-18(4-7-25-21)26-8-10-27(11-9-26)22(29)17-14-28(15-17)32(30,31)20-3-1-2-16-13-24-6-5-19(16)20/h1-7,12-13,17H,8-11,14-15H2
InChIKeyTZROSTOPAYYONU-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 [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone?
The IUPAC name of [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone (CID 62705660) is [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone.
What is the SMILES notation for [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone?
The canonical SMILES for [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccnc(Cl)c2)CC1.
What is the InChIKey of [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone?
The InChIKey is TZROSTOPAYYONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-21-12-18(4-7-25-21)26-8-10-27(11-9-26)22(29)17-14-28(15-17)32(30,31)20-3-1-2-16-13-24-6-5-19(16)20/h1-7,12-13,17H,8-11,14-15H2.
What are the key properties of [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone?
[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-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 [4-(2-chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone is sourced from PubChem (CID 62705660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).