2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide

C15H15N3O4S — CID 6892752

IUPAC2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H15N3O4S/c1-11-3-4-12(2)15(9-11)23(21,22)17-16-10-13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3/b16-10+
InChIKeyPKUDXAIFAWSQPX-MHWRWJLKSA-N
MW333.37 g/mol
LogP2.52
Rot. Bonds5

About 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide

2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 6892752) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID6892752
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H15N3O4S/c1-11-3-4-12(2)15(9-11)23(21,22)17-16-10-13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3/b16-10+
InChIKeyPKUDXAIFAWSQPX-MHWRWJLKSA-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-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135722913
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018
N-[(E)-(4-chlorophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6906878
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6892737
N-[[4-(dimethylamino)phenyl]methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 2094275
2,5-dimethyl-N-[(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 2432038
2,5-dimethyl-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzenesulfonamide
CID 5171617
5-tert-butyl-2-methyl-N-[(E)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515953
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135702068
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6892732

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide (CID 6892752) is 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is PKUDXAIFAWSQPX-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-11-3-4-12(2)15(9-11)23(21,22)17-16-10-13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3/b16-10+.
What are the key properties of 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide 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 2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6892752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).