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

C26H29ClN4O3S — CID 43879574

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H29ClN4O3S/c1-4-30(5-2)24-14-8-20(9-15-24)18-28-29-26(32)22-10-16-25(17-11-22)31(35(3,33)34)19-21-6-12-23(27)13-7-21/h6-18H,4-5,19H2,1-3H3,(H,29,32)/b28-18+
InChIKeyMEABPNMXUHIJIZ-MTDXEUNCSA-N
MW513.06 g/mol
LogP4.92
Rot. Bonds10

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

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide (PubChem CID 43879574) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
PubChem CID43879574
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H29ClN4O3S/c1-4-30(5-2)24-14-8-20(9-15-24)18-28-29-26(32)22-10-16-25(17-11-22)31(35(3,33)34)19-21-6-12-23(27)13-7-21/h6-18H,4-5,19H2,1-3H3,(H,29,32)/b28-18+
InChIKeyMEABPNMXUHIJIZ-MTDXEUNCSA-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

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 94838491
2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 92649444
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide (CID 43879574) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide is CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
The InChIKey is MEABPNMXUHIJIZ-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-4-30(5-2)24-14-8-20(9-15-24)18-28-29-26(32)22-10-16-25(17-11-22)31(35(3,33)34)19-21-6-12-23(27)13-7-21/h6-18H,4-5,19H2,1-3H3,(H,29,32)/b28-18+.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 43879574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).