N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

C36H28ClN3O3S — CID 43878954

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C36H28ClN3O3S/c1-25-14-20-30(21-15-25)44(42,43)40(24-26-16-18-29(37)19-17-26)35-13-7-6-12-33(35)36(41)39-38-23-34-31-10-4-2-8-27(31)22-28-9-3-5-11-32(28)34/h2-23H,24H2,1H3,(H,39,41)/b38-23+
InChIKeyCKPLLUGPSLQSOQ-FNTLCPBMSA-N
MW618.16 g/mol
LogP8.11
Rot. Bonds8

About N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 43878954) has the molecular formula C36H28ClN3O3S and a molecular weight of 618.16 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
PubChem CID43878954
Molecular FormulaC36H28ClN3O3S
Molecular Weight618.16 g/mol
Exact Mass617.15
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C36H28ClN3O3S/c1-25-14-20-30(21-15-25)44(42,43)40(24-26-16-18-29(37)19-17-26)35-13-7-6-12-33(35)36(41)39-38-23-34-31-10-4-2-8-27(31)22-28-9-3-5-11-32(28)34/h2-23H,24H2,1H3,(H,39,41)/b38-23+
InChIKeyCKPLLUGPSLQSOQ-FNTLCPBMSA-N
XLogP8.11
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.16
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 137101847
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878926
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4605428
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 99654847
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 137101844
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
CID 126191769
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 99644429
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98061924
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 43878970

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 43878954) is N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is CKPLLUGPSLQSOQ-FNTLCPBMSA-N. The full InChI is InChI=1S/C36H28ClN3O3S/c1-25-14-20-30(21-15-25)44(42,43)40(24-26-16-18-29(37)19-17-26)35-13-7-6-12-33(35)36(41)39-38-23-34-31-10-4-2-8-27(31)22-28-9-3-5-11-32(28)34/h2-23H,24H2,1H3,(H,39,41)/b38-23+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 618.16 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43878954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).