N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide

C20H14ClF3N4O4S — CID 4289147

IUPACN-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H14ClF3N4O4S/c21-15-5-7-16(8-6-15)27-33(31,32)19-11-17(28(29)30)9-10-18(19)26-25-12-13-1-3-14(4-2-13)20(22,23)24/h1-12,26-27H
InChIKeyPCJAOIVVCJBWAC-UHFFFAOYSA-N
MW498.87 g/mol
LogP5.51
Rot. Bonds7

About N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide

N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 4289147) has the molecular formula C20H14ClF3N4O4S and a molecular weight of 498.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
PubChem CID4289147
Molecular FormulaC20H14ClF3N4O4S
Molecular Weight498.87 g/mol
Exact Mass498.04
IUPAC NameN-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H14ClF3N4O4S/c21-15-5-7-16(8-6-15)27-33(31,32)19-11-17(28(29)30)9-10-18(19)26-25-12-13-1-3-14(4-2-13)20(22,23)24/h1-12,26-27H
InChIKeyPCJAOIVVCJBWAC-UHFFFAOYSA-N
XLogP5.51
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 55.51
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

N-(4-chlorophenyl)-2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4038495
N-(2-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4994972
N-(4-chlorophenyl)-2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874288
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3651261
N-(4-chlorophenyl)-2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135490317
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
CID 6082903
2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
CID 3901320
N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4830839
N-(4-chlorophenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135684470

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide (CID 4289147) is N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NN=Cc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is PCJAOIVVCJBWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O4S/c21-15-5-7-16(8-6-15)27-33(31,32)19-11-17(28(29)30)9-10-18(19)26-25-12-13-1-3-14(4-2-13)20(22,23)24/h1-12,26-27H.
What are the key properties of N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 498.87 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 4289147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).