4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide

C26H29ClN4O3S — CID 94838491

IUPAC4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H29ClN4O3S/c1-4-30(5-2)23-14-10-20(11-15-23)18-28-29-26(32)21-12-16-24(17-13-21)31(35(3,33)34)19-22-8-6-7-9-25(22)27/h6-18H,4-5,19H2,1-3H3,(H,29,32)/b28-18-
InChIKeyXJEOLXPGDQKDTM-VEILYXNESA-N
MW513.06 g/mol
LogP4.92
Rot. Bonds10

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide (PubChem CID 94838491) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
PubChem CID94838491
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H29ClN4O3S/c1-4-30(5-2)23-14-10-20(11-15-23)18-28-29-26(32)21-12-16-24(17-13-21)31(35(3,33)34)19-22-8-6-7-9-25(22)27/h6-18H,4-5,19H2,1-3H3,(H,29,32)/b28-18-
InChIKeyXJEOLXPGDQKDTM-VEILYXNESA-N
XLogP4.92
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 5113637
[4-[(E)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6873213
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1003134
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 43879830
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
CID 129440945
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 126139418
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide (CID 94838491) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide is CCN(CC)c1ccc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
The InChIKey is XJEOLXPGDQKDTM-VEILYXNESA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-4-30(5-2)23-14-10-20(11-15-23)18-28-29-26(32)21-12-16-24(17-13-21)31(35(3,33)34)19-22-8-6-7-9-25(22)27/h6-18H,4-5,19H2,1-3H3,(H,29,32)/b28-18-.
What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide has a molecular weight of 513.06 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 94838491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).