N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide

C13H9ClN2O4S — CID 73088667

IUPACN-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H9ClN2O4S/c14-11-3-1-10(2-4-11)9-15-21(19,20)13-7-5-12(6-8-13)16(17)18/h1-9H
InChIKeyBKKFWADOWMXLSC-UHFFFAOYSA-N
MW324.75 g/mol
LogP3.06
Rot. Bonds4

About N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide

N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide (PubChem CID 73088667) has the molecular formula C13H9ClN2O4S and a molecular weight of 324.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide
PubChem CID73088667
Molecular FormulaC13H9ClN2O4S
Molecular Weight324.75 g/mol
Exact Mass324.00
IUPAC NameN-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H9ClN2O4S/c14-11-3-1-10(2-4-11)9-15-21(19,20)13-7-5-12(6-8-13)16(17)18/h1-9H
InChIKeyBKKFWADOWMXLSC-UHFFFAOYSA-N
XLogP3.06
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
(NE)-4-bromo-N-[(4-chlorophenyl)methylidene]benzenesulfonamide
CID 58360990
CID 70381437
CID 70381437
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
1-chloro-4-nitrobenzene;ethane
CID 90737802
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)methanimine
CID 690794
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-nitrophenyl)urea
CID 10543618
2-[(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 6009778
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide
CID 134871207
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide (CID 73088667) is N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide?
The InChIKey is BKKFWADOWMXLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S/c14-11-3-1-10(2-4-11)9-15-21(19,20)13-7-5-12(6-8-13)16(17)18/h1-9H.
What are the key properties of N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide?
N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide has a molecular weight of 324.75 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 73088667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).