N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide

C25H33N5O4S — CID 94849818

IUPACN,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1N1CCCCC1
InChIInChI=1S/C25H33N5O4S/c1-27(2)35(33,34)25-18-21(9-11-24(25)29-15-7-4-8-16-29)26-19-20-17-22(30(31)32)10-12-23(20)28-13-5-3-6-14-28/h9-12,17-19H,3-8,13-16H2,1-2H3/b26-19+
InChIKeyZADPVACRBAFASC-LGUFXXKBSA-N
MW499.64 g/mol
LogP4.58
Rot. Bonds7

About N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide

N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide (PubChem CID 94849818) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
PubChem CID94849818
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC NameN,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1N1CCCCC1
InChIInChI=1S/C25H33N5O4S/c1-27(2)35(33,34)25-18-21(9-11-24(25)29-15-7-4-8-16-29)26-19-20-17-22(30(31)32)10-12-23(20)28-13-5-3-6-14-28/h9-12,17-19H,3-8,13-16H2,1-2H3/b26-19+
InChIKeyZADPVACRBAFASC-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

N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
N,N-dimethyl-2-piperidin-1-yl-5-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 94849742
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530190
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530191
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide (CID 94849818) is N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1N1CCCCC1.
What is the InChIKey of N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide?
The InChIKey is ZADPVACRBAFASC-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-27(2)35(33,34)25-18-21(9-11-24(25)29-15-7-4-8-16-29)26-19-20-17-22(30(31)32)10-12-23(20)28-13-5-3-6-14-28/h9-12,17-19H,3-8,13-16H2,1-2H3/b26-19+.
What are the key properties of N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide?
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide 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-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 94849818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).