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

C21H26N6O4S — CID 6877639

IUPAC(E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C21H26N6O4S/c28-27(29)19-6-4-18(5-7-19)16-23-25-14-12-24(13-15-25)20-8-9-22-17-21(20)32(30,31)26-10-2-1-3-11-26/h4-9,16-17H,1-3,10-15H2/b23-16+
InChIKeyBNVNCPBKNPUJEK-XQNSMLJCSA-N
MW458.54 g/mol
LogP2.32
Rot. Bonds6

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

(E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (PubChem CID 6877639) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
PubChem CID6877639
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name(E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C21H26N6O4S/c28-27(29)19-6-4-18(5-7-19)16-23-25-14-12-24(13-15-25)20-8-9-22-17-21(20)32(30,31)26-10-2-1-3-11-26/h4-9,16-17H,1-3,10-15H2/b23-16+
InChIKeyBNVNCPBKNPUJEK-XQNSMLJCSA-N
XLogP2.32
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-({2-Nitrobenzylidene}amino)-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 6877635
N-(4-bromobenzylidene)-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine
CID 6877637
N-benzylidene-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine
CID 6877641
N-(4-chlorobenzylidene)-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine
CID 6877647
4-(4-Benzylpiperazin-1-yl)pyridine-3-sulfonamide
CID 73346473
2-[(4-Nitrophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 9514393
3-{1-[(3-Nitrophenyl)sulfonyl]piperidin-2-yl}pyridine
CID 4402518
N-(4-methylbenzylidene)-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine
CID 6877645
2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
CID 169225221
1-(2-Nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 1342970
1-(2-Nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 5006868
N-Benzyl-2-nitro-N-(4-pyridylmethyl)benzenesulfonamide
CID 139071540

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (CID 6877639) is (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The InChIKey is BNVNCPBKNPUJEK-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H26N6O4S/c28-27(29)19-6-4-18(5-7-19)16-23-25-14-12-24(13-15-25)20-8-9-22-17-21(20)32(30,31)26-10-2-1-3-11-26/h4-9,16-17H,1-3,10-15H2/b23-16+.
What are the key properties of (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
(E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine has a molecular weight of 458.54 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 6877639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).