2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide

C25H20ClN5O6S — CID 21214985

IUPAC2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
SMILESCOc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C25H20ClN5O6S/c1-37-19-12-11-17-13-18(25(26)28-21(17)14-19)15-27-29-24(32)16-30(22-9-5-6-10-23(22)31(33)34)38(35,36)20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,29,32)/b27-15+
InChIKeyMKZAFNMMEPKIJS-JFLMPSFJSA-N
MW553.98 g/mol
LogP4.15
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide (PubChem CID 21214985) has the molecular formula C25H20ClN5O6S and a molecular weight of 553.98 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
PubChem CID21214985
Molecular FormulaC25H20ClN5O6S
Molecular Weight553.98 g/mol
Exact Mass553.08
IUPAC Name2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
SMILESCOc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C25H20ClN5O6S/c1-37-19-12-11-17-13-18(25(26)28-21(17)14-19)15-27-29-24(32)16-30(22-9-5-6-10-23(22)31(33)34)38(35,36)20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,29,32)/b27-15+
InChIKeyMKZAFNMMEPKIJS-JFLMPSFJSA-N
XLogP4.15
TPSA144.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide 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

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103035
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103073
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 126136011
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124534853
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 3128292
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648474
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 27876509
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 43879026
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98059199
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92644288
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide
CID 30173867

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide (CID 21214985) is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide is COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)c(Cl)nc2c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
The InChIKey is MKZAFNMMEPKIJS-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H20ClN5O6S/c1-37-19-12-11-17-13-18(25(26)28-21(17)14-19)15-27-29-24(32)16-30(22-9-5-6-10-23(22)31(33)34)38(35,36)20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,29,32)/b27-15+.
What are the key properties of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide has a molecular weight of 553.98 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 21214985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).