4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide

C26H23ClN4O4S — CID 94838497

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
SMILESCOc1ccc2cc(/C=N\NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIInChI=1S/C26H23ClN4O4S/c1-35-23-13-10-20-14-21(25(27)29-24(20)15-23)16-28-30-26(32)19-8-11-22(12-9-19)31(36(2,33)34)17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-
InChIKeyRNDYFVUUWLOQAZ-NTFVMDSBSA-N
MW523.01 g/mol
LogP4.63
Rot. Bonds8

About 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide (PubChem CID 94838497) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
PubChem CID94838497
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
SMILESCOc1ccc2cc(/C=N\NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIInChI=1S/C26H23ClN4O4S/c1-35-23-13-10-20-14-21(25(27)29-24(20)15-23)16-28-30-26(32)19-8-11-22(12-9-19)31(36(2,33)34)17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-
InChIKeyRNDYFVUUWLOQAZ-NTFVMDSBSA-N
XLogP4.63
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1117095
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 98103014
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide (CID 94838497) is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide is COc1ccc2cc(/C=N\NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)c(Cl)nc2c1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?
The InChIKey is RNDYFVUUWLOQAZ-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-35-23-13-10-20-14-21(25(27)29-24(20)15-23)16-28-30-26(32)19-8-11-22(12-9-19)31(36(2,33)34)17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-.
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide has a molecular weight of 523.01 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 94838497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).