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

C21H26BrN5O2S — CID 6877637

IUPAC(E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESO=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Br)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26BrN5O2S/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+
InChIKeyUWTRDQUKOJCQAG-LFVJCYFKSA-N
MW492.44 g/mol
LogP3.17
Rot. Bonds5

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

(E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (PubChem CID 6877637) has the molecular formula C21H26BrN5O2S and a molecular weight of 492.44 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
PubChem CID6877637
Molecular FormulaC21H26BrN5O2S
Molecular Weight492.44 g/mol
Exact Mass491.10
IUPAC Name(E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESO=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Br)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26BrN5O2S/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+
InChIKeyUWTRDQUKOJCQAG-LFVJCYFKSA-N
XLogP3.17
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (CID 6877637) is (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Br)cc2)CC1)N1CCCCC1.
What is the InChIKey of (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The InChIKey is UWTRDQUKOJCQAG-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H26BrN5O2S/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-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
(E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine has a molecular weight of 492.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 6877637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).