N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline

C25H33N5O4S — CID 94849805

IUPACN,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H33N5O4S/c1-27(2)23-12-10-22(30(31)32)17-20(23)19-26-21-9-11-24(28-13-5-3-6-14-28)25(18-21)35(33,34)29-15-7-4-8-16-29/h9-12,17-19H,3-8,13-16H2,1-2H3/b26-19+
InChIKeyVGIRHZXDYLINOI-LGUFXXKBSA-N
MW499.64 g/mol
LogP4.58
Rot. Bonds7

About N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline

N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline (PubChem CID 94849805) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
PubChem CID94849805
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC NameN,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H33N5O4S/c1-27(2)23-12-10-22(30(31)32)17-20(23)19-26-21-9-11-24(28-13-5-3-6-14-28)25(18-21)35(33,34)29-15-7-4-8-16-29/h9-12,17-19H,3-8,13-16H2,1-2H3/b26-19+
InChIKeyVGIRHZXDYLINOI-LGUFXXKBSA-N
XLogP4.58
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
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-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
CID 5172630
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
4-nitro-2-[(3-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135595201
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849558
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530190
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline?
The IUPAC name of N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline (CID 94849805) is N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline is CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline?
The InChIKey is VGIRHZXDYLINOI-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-27(2)23-12-10-22(30(31)32)17-20(23)19-26-21-9-11-24(28-13-5-3-6-14-28)25(18-21)35(33,34)29-15-7-4-8-16-29/h9-12,17-19H,3-8,13-16H2,1-2H3/b26-19+.
What are the key properties of N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline?
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline has a molecular weight of 499.64 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline is sourced from PubChem (CID 94849805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).