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

C18H20ClN5O3S — CID 62705316

IUPAC[1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H20ClN5O3S/c19-17-2-1-16(11-21-17)28(26,27)24-12-14(13-24)18(25)23-9-7-22(8-10-23)15-3-5-20-6-4-15/h1-6,11,14H,7-10,12-13H2
InChIKeyAZXRZTIOMCILRA-UHFFFAOYSA-N
MW421.91 g/mol
LogP1.10
Rot. Bonds4

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

[1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705316) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705316
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name[1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H20ClN5O3S/c19-17-2-1-16(11-21-17)28(26,27)24-12-14(13-24)18(25)23-9-7-22(8-10-23)15-3-5-20-6-4-15/h1-6,11,14H,7-10,12-13H2
InChIKeyAZXRZTIOMCILRA-UHFFFAOYSA-N
XLogP1.10
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 51.10
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-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705316) is [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is AZXRZTIOMCILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c19-17-2-1-16(11-21-17)28(26,27)24-12-14(13-24)18(25)23-9-7-22(8-10-23)15-3-5-20-6-4-15/h1-6,11,14H,7-10,12-13H2.
What are the key properties of [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 421.91 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).