2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide

C26H23ClN4O3S — CID 92648472

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc3ccccc3nc2Cl)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C26H23ClN4O3S/c1-18-12-13-22(14-19(18)2)31(35(33,34)23-9-4-3-5-10-23)17-25(32)30-28-16-21-15-20-8-6-7-11-24(20)29-26(21)27/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-
InChIKeyIJRNMVHGLNDXEC-NTFVMDSBSA-N
MW507.02 g/mol
LogP4.85
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide (PubChem CID 92648472) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
PubChem CID92648472
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc3ccccc3nc2Cl)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C26H23ClN4O3S/c1-18-12-13-22(14-19(18)2)31(35(33,34)23-9-4-3-5-10-23)17-25(32)30-28-16-21-15-20-8-6-7-11-24(20)29-26(21)27/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-
InChIKeyIJRNMVHGLNDXEC-NTFVMDSBSA-N
XLogP4.85
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103073
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648474
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 4664994
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 126124802
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126141325
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103035
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
CID 56697723
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126125543
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124534853
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 126136011

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide (CID 92648472) is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide is Cc1ccc(N(CC(=O)N/N=C\c2cc3ccccc3nc2Cl)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
The InChIKey is IJRNMVHGLNDXEC-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-18-12-13-22(14-19(18)2)31(35(33,34)23-9-4-3-5-10-23)17-25(32)30-28-16-21-15-20-8-6-7-11-24(20)29-26(21)27/h3-16H,17H2,1-2H3,(H,30,32)/b28-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide has a molecular weight of 507.02 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 92648472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).