4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide

C28H27N3O3S — CID 28588326

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)N/N=C\c3cccc4ccccc34)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C28H27N3O3S/c1-20-11-16-26(17-21(20)2)31(35(3,33)34)19-22-12-14-24(15-13-22)28(32)30-29-18-25-9-6-8-23-7-4-5-10-27(23)25/h4-18H,19H2,1-3H3,(H,30,32)/b29-18-
InChIKeyHEOAAUMMKNBTTH-MIXAMLLLSA-N
MW485.61 g/mol
LogP5.19
Rot. Bonds7

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide (PubChem CID 28588326) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
PubChem CID28588326
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)N/N=C\c3cccc4ccccc34)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C28H27N3O3S/c1-20-11-16-26(17-21(20)2)31(35(3,33)34)19-22-12-14-24(15-13-22)28(32)30-29-18-25-9-6-8-23-7-4-5-10-27(23)25/h4-18H,19H2,1-3H3,(H,30,32)/b29-18-
InChIKeyHEOAAUMMKNBTTH-MIXAMLLLSA-N
XLogP5.19
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.19
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'}

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1279970
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 28588330
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878767
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878738
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 92661635
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1117095
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 3128305

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide (CID 28588326) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide is Cc1ccc(N(Cc2ccc(C(=O)N/N=C\c3cccc4ccccc34)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide?
The InChIKey is HEOAAUMMKNBTTH-MIXAMLLLSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-20-11-16-26(17-21(20)2)31(35(3,33)34)19-22-12-14-24(15-13-22)28(32)30-29-18-25-9-6-8-23-7-4-5-10-27(23)25/h4-18H,19H2,1-3H3,(H,30,32)/b29-18-.
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide has a molecular weight of 485.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide is sourced from PubChem (CID 28588326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).