N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C21H19ClN4O4S — CID 3940614

IUPACN-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCC(=NNc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-14-6-8-16(9-7-14)15(2)23-24-20-11-10-19(13-21(20)26(27)28)31(29,30)25-18-5-3-4-17(22)12-18/h3-13,24-25H,1-2H3
InChIKeyDQYSJZJNEFJTPW-UHFFFAOYSA-N
MW458.93 g/mol
LogP5.19
Rot. Bonds7

About N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 3940614) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID3940614
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC NameN-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCC(=NNc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-14-6-8-16(9-7-14)15(2)23-24-20-11-10-19(13-21(20)26(27)28)31(29,30)25-18-5-3-4-17(22)12-18/h3-13,24-25H,1-2H3
InChIKeyDQYSJZJNEFJTPW-UHFFFAOYSA-N
XLogP5.19
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide
CID 6216499
N-(4-chlorophenyl)-4-[2-(1-naphthalen-2-ylethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5144698
4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 3543009
4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 6088482
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679526
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 3940614) is N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CC(=NNc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is DQYSJZJNEFJTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-14-6-8-16(9-7-14)15(2)23-24-20-11-10-19(13-21(20)26(27)28)31(29,30)25-18-5-3-4-17(22)12-18/h3-13,24-25H,1-2H3.
What are the key properties of N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 458.93 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).