4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C15H15N3O4S — CID 4858281

IUPAC4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O4S/c1-11-3-6-13(7-4-11)10-16-17-23(21,22)14-8-5-12(2)15(9-14)18(19)20/h3-10,17H,1-2H3
InChIKeyROOPILPUNNNGJJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.52
Rot. Bonds5

About 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide

4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 4858281) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID4858281
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O4S/c1-11-3-6-13(7-4-11)10-16-17-23(21,22)14-8-5-12(2)15(9-14)18(19)20/h3-10,17H,1-2H3
InChIKeyROOPILPUNNNGJJ-UHFFFAOYSA-N
XLogP2.52
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135783691
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
CID 6216480
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 6892752
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
CID 18279525
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135892483
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 4858281) is 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide is Cc1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is ROOPILPUNNNGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-11-3-6-13(7-4-11)10-16-17-23(21,22)14-8-5-12(2)15(9-14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 333.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4858281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).