N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide

C15H14N2O4S — CID 693832

IUPACN-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide
SMILESO=[N+]([O-])c1cccc(C=NS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C15H14N2O4S/c18-17(19)15-8-4-7-14(11-15)12-16-22(20,21)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2
InChIKeyRSAKKXZEZKWZIA-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.59
Rot. Bonds6

About N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide

N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide (PubChem CID 693832) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide
PubChem CID693832
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide
SMILESO=[N+]([O-])c1cccc(C=NS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C15H14N2O4S/c18-17(19)15-8-4-7-14(11-15)12-16-22(20,21)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2
InChIKeyRSAKKXZEZKWZIA-UHFFFAOYSA-N
XLogP2.59
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.59
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

N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
N-benzyl-1-(3-nitrophenyl)methanimine oxide
CID 177424048
N-[(3-nitrophenyl)methylideneamino]-N-phenylaniline
CID 2850900
2-(dibenzylamino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 73385252
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
1-nitro-3-(2-propylsulfonylethyl)benzene
CID 159333189
N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
CID 3891977

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide?
The IUPAC name of N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide (CID 693832) is N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide?
The canonical SMILES for N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide is O=[N+]([O-])c1cccc(C=NS(=O)(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide?
The InChIKey is RSAKKXZEZKWZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-17(19)15-8-4-7-14(11-15)12-16-22(20,21)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2.
What are the key properties of N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide?
N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide is sourced from PubChem (CID 693832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).