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

C22H29N5O2S — CID 6877645

IUPAC(E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESCc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C22H29N5O2S/c1-19-5-7-20(8-6-19)17-24-26-15-13-25(14-16-26)21-9-10-23-18-22(21)30(28,29)27-11-3-2-4-12-27/h5-10,17-18H,2-4,11-16H2,1H3/b24-17+
InChIKeyHJLSSNFQKGUNEQ-JJIBRWJFSA-N
MW427.57 g/mol
LogP2.72
Rot. Bonds5

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

(E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (PubChem CID 6877645) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
PubChem CID6877645
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name(E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESCc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C22H29N5O2S/c1-19-5-7-20(8-6-19)17-24-26-15-13-25(14-16-26)21-9-10-23-18-22(21)30(28,29)27-11-3-2-4-12-27/h5-10,17-18H,2-4,11-16H2,1H3/b24-17+
InChIKeyHJLSSNFQKGUNEQ-JJIBRWJFSA-N
XLogP2.72
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.72
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

1-Methyl-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 902073
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
N-methyl-4-[4-(3-methylphenyl)-1-piperazinyl]-3-pyridinesulfonamide
CID 901951
1-({2-Nitrobenzylidene}amino)-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 6877635
N-(2-methylpropyl)-5-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)pyridine-2-sulfonamide
CID 118526824
3-[8-(4-Methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]benzenesulfonamide
CID 145961154
Piperazine moiety, 3
CID 57339811
1-Isopropyl-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 325375
3-[1-(Benzenesulfonyl)piperidin-2-yl]pyridine
CID 3155736
3-(Benzenesulfonyl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 3233890
9-(Benzenesulfonyl)-2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane
CID 3234057
3-(Benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 3234646

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (CID 6877645) is (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is Cc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The InChIKey is HJLSSNFQKGUNEQ-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-19-5-7-20(8-6-19)17-24-26-15-13-25(14-16-26)21-9-10-23-18-22(21)30(28,29)27-11-3-2-4-12-27/h5-10,17-18H,2-4,11-16H2,1H3/b24-17+.
What are the key properties of (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
(E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine has a molecular weight of 427.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 6877645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).