N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C21H16ClN5O4S — CID 4166078

IUPACN-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C21H16ClN5O4S/c1-14(16-4-2-15(13-23)3-5-16)24-25-20-11-10-19(27(28)29)12-21(20)32(30,31)26-18-8-6-17(22)7-9-18/h2-12,25-26H,1H3
InChIKeyAZFDODWUCQIHNF-UHFFFAOYSA-N
MW469.91 g/mol
LogP4.76
Rot. Bonds7

About N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 4166078) has the molecular formula C21H16ClN5O4S and a molecular weight of 469.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID4166078
Molecular FormulaC21H16ClN5O4S
Molecular Weight469.91 g/mol
Exact Mass469.06
IUPAC NameN-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C21H16ClN5O4S/c1-14(16-4-2-15(13-23)3-5-16)24-25-20-11-10-19(27(28)29)12-21(20)32(30,31)26-18-8-6-17(22)7-9-18/h2-12,25-26H,1H3
InChIKeyAZFDODWUCQIHNF-UHFFFAOYSA-N
XLogP4.76
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(4-chlorophenyl)-2-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874286
N-(4-chlorophenyl)-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5112356
N-(4-chlorophenyl)-5-nitro-2-[2-(1-pyridin-2-ylethylidene)hydrazinyl]benzenesulfonamide
CID 4050583
4-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-nitrobenzonitrile
CID 3442354
N-(4-chlorophenyl)-2-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3903228
4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 3543009
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-(4-chlorophenyl)-2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4038495
2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
CID 3901320
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzenesulfonamide
CID 6080364
N-(4-chlorophenyl)-4-[2-(1-naphthalen-2-ylethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5144698
N-(4-chlorophenyl)-2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874288

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 4166078) is N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CC(=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is AZFDODWUCQIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4S/c1-14(16-4-2-15(13-23)3-5-16)24-25-20-11-10-19(27(28)29)12-21(20)32(30,31)26-18-8-6-17(22)7-9-18/h2-12,25-26H,1H3.
What are the key properties of N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 469.91 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4166078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).