4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide

C21H17N5O4S — CID 3543009

IUPAC4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
SMILESCC(=NNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C21H17N5O4S/c1-15(17-9-7-16(14-22)8-10-17)23-24-20-12-11-19(13-21(20)26(27)28)31(29,30)25-18-5-3-2-4-6-18/h2-13,24-25H,1H3
InChIKeyMXKGONBAJZAZTQ-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.10
Rot. Bonds7

About 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide

4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 3543009) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID3543009
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
SMILESCC(=NNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C21H17N5O4S/c1-15(17-9-7-16(14-22)8-10-17)23-24-20-12-11-19(13-21(20)26(27)28)31(29,30)25-18-5-3-2-4-6-18/h2-13,24-25H,1H3
InChIKeyMXKGONBAJZAZTQ-UHFFFAOYSA-N
XLogP4.10
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.10
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-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3940614
N-(4-chlorophenyl)-4-[2-(1-naphthalen-2-ylethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5144698
4-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-nitrobenzonitrile
CID 3442354
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4166078
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
N-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524
2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide
CID 6216499
4-[2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5219545
4-[(2Z)-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6305098

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide (CID 3543009) is 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide is CC(=NNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is MXKGONBAJZAZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-15(17-9-7-16(14-22)8-10-17)23-24-20-12-11-19(13-21(20)26(27)28)31(29,30)25-18-5-3-2-4-6-18/h2-13,24-25H,1H3.
What are the key properties of 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?
4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 3543009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).