4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide

C24H18N2O2S — CID 15103006

IUPAC4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H18N2O2S/c1-16-5-12-21(13-6-16)29(27,28)26-25-15-20-10-9-19-8-7-17-3-2-4-18-11-14-22(20)24(19)23(17)18/h2-15,26H,1H3/b25-15+
InChIKeyDQOPRUGUTLPCIE-MFKUBSTISA-N
MW398.49 g/mol
LogP5.20
Rot. Bonds4

About 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide

4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide (PubChem CID 15103006) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide
PubChem CID15103006
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H18N2O2S/c1-16-5-12-21(13-6-16)29(27,28)26-25-15-20-10-9-19-8-7-17-3-2-4-18-11-14-22(20)24(19)23(17)18/h2-15,26H,1H3/b25-15+
InChIKeyDQOPRUGUTLPCIE-MFKUBSTISA-N
XLogP5.20
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
N-[(E)-[2-(fluoromethyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 10357801
N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6055016
N-[(2,4-dichlorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 668213
N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 831810
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
4-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5414860
N-[(4-chloro-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171035196
N-[(Z)-(2,6-dichloro-4-pyridinyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6034697
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073491
N-[(2-bromo-4-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171034814

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide (CID 15103006) is 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide?
The InChIKey is DQOPRUGUTLPCIE-MFKUBSTISA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-16-5-12-21(13-6-16)29(27,28)26-25-15-20-10-9-19-8-7-17-3-2-4-18-11-14-22(20)24(19)23(17)18/h2-15,26H,1H3/b25-15+.
What are the key properties of 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide is sourced from PubChem (CID 15103006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).