1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine

C23H28N4O4S — CID 94849726

IUPAC1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C23H28N4O4S/c28-27(29)21-10-7-19(8-11-21)18-24-20-9-12-22(25-13-3-1-4-14-25)23(17-20)32(30,31)26-15-5-2-6-16-26/h7-12,17-18H,1-6,13-16H2/b24-18+
InChIKeyUAIFPCKZUQJETF-HKOYGPOVSA-N
MW456.57 g/mol
LogP4.51
Rot. Bonds6

About 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine

1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine (PubChem CID 94849726) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
PubChem CID94849726
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C23H28N4O4S/c28-27(29)21-10-7-19(8-11-21)18-24-20-9-12-22(25-13-3-1-4-14-25)23(17-20)32(30,31)26-15-5-2-6-16-26/h7-12,17-18H,1-6,13-16H2/b24-18+
InChIKeyUAIFPCKZUQJETF-HKOYGPOVSA-N
XLogP4.51
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
CID 5172630
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
CID 94849818
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530190
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530191
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 4576176
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine (CID 94849726) is 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine?
The InChIKey is UAIFPCKZUQJETF-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H28N4O4S/c28-27(29)21-10-7-19(8-11-21)18-24-20-9-12-22(25-13-3-1-4-14-25)23(17-20)32(30,31)26-15-5-2-6-16-26/h7-12,17-18H,1-6,13-16H2/b24-18+.
What are the key properties of 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine?
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine has a molecular weight of 456.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine is sourced from PubChem (CID 94849726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).