2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide

C26H23ClN4O4S — CID 94838495

IUPAC2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
SMILESCOc1ccc2cc(/C=N\NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C26H23ClN4O4S/c1-18-8-11-21(12-9-18)31(36(33,34)23-6-4-3-5-7-23)17-25(32)30-28-16-20-14-19-10-13-22(35-2)15-24(19)29-26(20)27/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-
InChIKeyWXYPGGXWDUQZNZ-NTFVMDSBSA-N
MW523.01 g/mol
LogP4.55
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide (PubChem CID 94838495) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
PubChem CID94838495
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
SMILESCOc1ccc2cc(/C=N\NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C26H23ClN4O4S/c1-18-8-11-21(12-9-18)31(36(33,34)23-6-4-3-5-7-23)17-25(32)30-28-16-20-14-19-10-13-22(35-2)15-24(19)29-26(20)27/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-
InChIKeyWXYPGGXWDUQZNZ-NTFVMDSBSA-N
XLogP4.55
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 ≤ 54.55
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'}

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Related Compounds

N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124534853
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103073
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 3128292
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103035
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 126136011
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 21214985
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6896418
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide
CID 30173867
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648472
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588719
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 27876509
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide (CID 94838495) is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide is COc1ccc2cc(/C=N\NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
The InChIKey is WXYPGGXWDUQZNZ-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-18-8-11-21(12-9-18)31(36(33,34)23-6-4-3-5-7-23)17-25(32)30-28-16-20-14-19-10-13-22(35-2)15-24(19)29-26(20)27/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide has a molecular weight of 523.01 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 94838495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).