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

C19H21N3O4S — CID 5172630

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21N3O4S/c1-15-5-8-17(20-14-16-6-9-18(10-7-16)22(23)24)13-19(15)27(25,26)21-11-3-2-4-12-21/h5-10,13-14H,2-4,11-12H2,1H3/b20-14+
InChIKeyXCUXBKKFFIWSFM-XSFVSMFZSA-N
MW387.46 g/mol
LogP3.83
Rot. Bonds5

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

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine (PubChem CID 5172630) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
PubChem CID5172630
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21N3O4S/c1-15-5-8-17(20-14-16-6-9-18(10-7-16)22(23)24)13-19(15)27(25,26)21-11-3-2-4-12-21/h5-10,13-14H,2-4,11-12H2,1H3/b20-14+
InChIKeyXCUXBKKFFIWSFM-XSFVSMFZSA-N
XLogP3.83
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
CID 3329944
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine (CID 5172630) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine is Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine?
The InChIKey is XCUXBKKFFIWSFM-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-15-5-8-17(20-14-16-6-9-18(10-7-16)22(23)24)13-19(15)27(25,26)21-11-3-2-4-12-21/h5-10,13-14H,2-4,11-12H2,1H3/b20-14+.
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine has a molecular weight of 387.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 5172630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).