N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide

C21H26N6O4S — CID 155663157

IUPACN-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide
SMILESC/C(=N\NN(S)C(=O)CCCCCC(=O)Nc1ccccc1N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N6O4S/c1-15(16-8-7-9-17(14-16)27(30)31)24-25-26(32)21(29)13-4-2-3-12-20(28)23-19-11-6-5-10-18(19)22/h5-11,14,25,32H,2-4,12-13,22H2,1H3,(H,23,28)/b24-15+
InChIKeyJNGIQMZHZLXOBT-BUVRLJJBSA-N
MW458.54 g/mol
LogP3.67
Rot. Bonds11

About N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide

N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide (PubChem CID 155663157) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide
PubChem CID155663157
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide
SMILESC/C(=N\NN(S)C(=O)CCCCCC(=O)Nc1ccccc1N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N6O4S/c1-15(16-8-7-9-17(14-16)27(30)31)24-25-26(32)21(29)13-4-2-3-12-20(28)23-19-11-6-5-10-18(19)22/h5-11,14,25,32H,2-4,12-13,22H2,1H3,(H,23,28)/b24-15+
InChIKeyJNGIQMZHZLXOBT-BUVRLJJBSA-N
XLogP3.67
TPSA142.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Analyze N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-N-[[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-sulfanylcarbamoyl]butanamide
CID 155663159
N'-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-N-hydroxy-N'-sulfanylheptanediamide
CID 155663169
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-amino-4-nitrophenyl)undec-10-enamide
CID 42604662
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265
2-[(4-chlorobenzoyl)amino]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6088615
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide?
The IUPAC name of N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide (CID 155663157) is N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide.
What is the SMILES notation for N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide?
The canonical SMILES for N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide is C/C(=N\NN(S)C(=O)CCCCCC(=O)Nc1ccccc1N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide?
The InChIKey is JNGIQMZHZLXOBT-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-15(16-8-7-9-17(14-16)27(30)31)24-25-26(32)21(29)13-4-2-3-12-20(28)23-19-11-6-5-10-18(19)22/h5-11,14,25,32H,2-4,12-13,22H2,1H3,(H,23,28)/b24-15+.
What are the key properties of N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide?
N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide has a molecular weight of 458.54 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-N'-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-N'-sulfanylheptanediamide is sourced from PubChem (CID 155663157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).