N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide

C28H24N2O2S — CID 6055016

IUPACN-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2cc3c(C)c4ccccc4c(C)c3c3ccccc23)cc1
InChIInChI=1S/C28H24N2O2S/c1-18-12-14-22(15-13-18)33(31,32)30-29-17-21-16-27-19(2)23-8-4-5-9-24(23)20(3)28(27)26-11-7-6-10-25(21)26/h4-17,30H,1-3H3/b29-17-
InChIKeyVCRZILDJQIWZMP-RHANQZHGSA-N
MW452.58 g/mol
LogP6.38
Rot. Bonds4

About N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6055016) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6055016
Molecular FormulaC28H24N2O2S
Molecular Weight452.58 g/mol
Exact Mass452.16
IUPAC NameN-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2cc3c(C)c4ccccc4c(C)c3c3ccccc23)cc1
InChIInChI=1S/C28H24N2O2S/c1-18-12-14-22(15-13-18)33(31,32)30-29-17-21-16-27-19(2)23-8-4-5-9-24(23)20(3)28(27)26-11-7-6-10-25(21)26/h4-17,30H,1-3H3/b29-17-
InChIKeyVCRZILDJQIWZMP-RHANQZHGSA-N
XLogP6.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.38
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide
CID 15103006
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
4-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5414860
N-[(E)-[2-(fluoromethyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 10357801
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
N-[(2,4-dichlorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 668213
N-[(2-benzylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 175789104
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 831810

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6055016) is N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(C)c4ccccc4c(C)c3c3ccccc23)cc1.
What is the InChIKey of N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is VCRZILDJQIWZMP-RHANQZHGSA-N. The full InChI is InChI=1S/C28H24N2O2S/c1-18-12-14-22(15-13-18)33(31,32)30-29-17-21-16-27-19(2)23-8-4-5-9-24(23)20(3)28(27)26-11-7-6-10-25(21)26/h4-17,30H,1-3H3/b29-17-.
What are the key properties of N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7,12-dimethylbenzo[a]anthracen-5-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6055016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).