[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C19H22ClN5O3S — CID 62705483

IUPAC[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cnc1Cl
InChIInChI=1S/C19H22ClN5O3S/c1-14-10-17(11-22-18(14)20)29(27,28)25-12-15(13-25)19(26)24-8-6-23(7-9-24)16-2-4-21-5-3-16/h2-5,10-11,15H,6-9,12-13H2,1H3
InChIKeyYEOLWLULFWGOCV-UHFFFAOYSA-N
MW435.94 g/mol
LogP1.41
Rot. Bonds4

About [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705483) has the molecular formula C19H22ClN5O3S and a molecular weight of 435.94 g/mol. Its IUPAC name is [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705483
Molecular FormulaC19H22ClN5O3S
Molecular Weight435.94 g/mol
Exact Mass435.11
IUPAC Name[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cnc1Cl
InChIInChI=1S/C19H22ClN5O3S/c1-14-10-17(11-22-18(14)20)29(27,28)25-12-15(13-25)19(26)24-8-6-23(7-9-24)16-2-4-21-5-3-16/h2-5,10-11,15H,6-9,12-13H2,1H3
InChIKeyYEOLWLULFWGOCV-UHFFFAOYSA-N
XLogP1.41
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 51.41
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-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705483) is [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cnc1Cl.
What is the InChIKey of [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is YEOLWLULFWGOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3S/c1-14-10-17(11-22-18(14)20)29(27,28)25-12-15(13-25)19(26)24-8-6-23(7-9-24)16-2-4-21-5-3-16/h2-5,10-11,15H,6-9,12-13H2,1H3.
What are the key properties of [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 435.94 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).