[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C19H20ClFN4O3S — CID 62707586

IUPAC[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20ClFN4O3S/c20-16-2-1-3-17(18(16)21)29(27,28)25-12-14(13-25)19(26)24-10-8-23(9-11-24)15-4-6-22-7-5-15/h1-7,14H,8-13H2
InChIKeyIZNWMKAMINDAQQ-UHFFFAOYSA-N
MW438.91 g/mol
LogP1.84
Rot. Bonds4

About [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62707586) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62707586
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20ClFN4O3S/c20-16-2-1-3-17(18(16)21)29(27,28)25-12-14(13-25)19(26)24-10-8-23(9-11-24)15-4-6-22-7-5-15/h1-7,14H,8-13H2
InChIKeyIZNWMKAMINDAQQ-UHFFFAOYSA-N
XLogP1.84
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(3-chlorophenyl)-1-piperazinyl]-N,N-diethyl-3-pyridinesulfonamide
CID 1214515
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(pyridin-2-yl)ethanone
CID 24945555
[1-(2,3-Dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705313
(4-Pyridin-4-ylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylazetidin-3-yl)methanone
CID 62705315
[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-(4-Chlorophenyl)-4-{[1-(pyridin-3-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine
CID 3236518
1-(2-Chlorophenyl)-4-{[1-(pyridin-3-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine
CID 3242821
1-(4-chlorobenzenesulfonyl)-N-(pyridin-4-yl)piperidine-4-carboxamide
CID 6471889
[4-(3-Chlorophenyl)piperazino]-[1-(3-pyridylsulfonyl)-4-piperidyl]methanone
CID 9551344
[1-[(2-Chloro-3-pyridinyl)sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705484
[1-(2,3-Dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 62706009

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62707586) is [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is IZNWMKAMINDAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c20-16-2-1-3-17(18(16)21)29(27,28)25-12-14(13-25)19(26)24-10-8-23(9-11-24)15-4-6-22-7-5-15/h1-7,14H,8-13H2.
What are the key properties of [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 438.91 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62707586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).