(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide

C14H12N2O3S — CID 15263571

IUPAC(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide
SMILESCc1ccc(S(=O)/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N2O3S/c1-11-2-8-14(9-3-11)20(19)15-10-12-4-6-13(7-5-12)16(17)18/h2-10H,1H3/b15-10+
InChIKeyNLMVIXBNHFJFSS-XNTDXEJSSA-N
MW288.33 g/mol
LogP3.04
Rot. Bonds4

About (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide

(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide (PubChem CID 15263571) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide
PubChem CID15263571
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide
SMILESCc1ccc(S(=O)/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N2O3S/c1-11-2-8-14(9-3-11)20(19)15-10-12-4-6-13(7-5-12)16(17)18/h2-10H,1H3/b15-10+
InChIKeyNLMVIXBNHFJFSS-XNTDXEJSSA-N
XLogP3.04
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
CID 11207533
1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene
CID 78064759
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide?
The IUPAC name of (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide (CID 15263571) is (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide.
What is the SMILES notation for (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide?
The canonical SMILES for (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide is Cc1ccc(S(=O)/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide?
The InChIKey is NLMVIXBNHFJFSS-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-11-2-8-14(9-3-11)20(19)15-10-12-4-6-13(7-5-12)16(17)18/h2-10H,1H3/b15-10+.
What are the key properties of (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide?
(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide has a molecular weight of 288.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide is sourced from PubChem (CID 15263571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).