(E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine

C21H26ClN5O2S — CID 6877647

IUPAC(E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESO=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26ClN5O2S/c22-19-6-4-18(5-7-19)16-24-26-14-12-25(13-15-26)20-8-9-23-17-21(20)30(28,29)27-10-2-1-3-11-27/h4-9,16-17H,1-3,10-15H2/b24-16+
InChIKeyFVDSBZKYCLKCDM-LFVJCYFKSA-N
MW447.99 g/mol
LogP3.07
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine

(E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (PubChem CID 6877647) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
PubChem CID6877647
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name(E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESO=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26ClN5O2S/c22-19-6-4-18(5-7-19)16-24-26-14-12-25(13-15-26)20-8-9-23-17-21(20)30(28,29)27-10-2-1-3-11-27/h4-9,16-17H,1-3,10-15H2/b24-16+
InChIKeyFVDSBZKYCLKCDM-LFVJCYFKSA-N
XLogP3.07
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894141
1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
CID 600536
4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-1-piperazinyl}-N-methyl-3-pyridinesulfonamide
CID 1214441
4-[4-(3-chlorophenyl)-1-piperazinyl]-N,N-diethyl-3-pyridinesulfonamide
CID 1214515
AJ-333/09219002
CID 4118683
1-({2-Nitrobenzylidene}amino)-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 6877635
4-[4-(Benzenesulfonyl)piperazin-1-yl]-7-chloroquinoline
CID 1241326
N,N-dibenzyl-6-chloropyridine-3-sulfonamide
CID 2433225
4-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-1-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazinone
CID 446345
1-(((1E)-2-(4-Chlorophenyl)ethenyl)sulfonyl)-4-((1-(4-pyridinyl)-4-piperidinyl)methyl)piperazine
CID 446346
1-(6-chloropyridin-3-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 822466
1-(5-Chloro-2-methylphenyl)-4-{[1-(pyridin-3-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine
CID 3245592

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (CID 6877647) is (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The InChIKey is FVDSBZKYCLKCDM-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c22-19-6-4-18(5-7-19)16-24-26-14-12-25(13-15-26)20-8-9-23-17-21(20)30(28,29)27-10-2-1-3-11-27/h4-9,16-17H,1-3,10-15H2/b24-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
(E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine has a molecular weight of 447.99 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 6877647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).