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

C28H27ClN4O5S — CID 3128292

IUPACN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc3ccc(OC)cc3nc2Cl)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27ClN4O5S/c1-4-38-23-11-13-25(14-12-23)39(35,36)33(22-8-5-19(2)6-9-22)18-27(34)32-30-17-21-15-20-7-10-24(37-3)16-26(20)31-28(21)29/h5-17H,4,18H2,1-3H3,(H,32,34)
InChIKeyGOALKIFCASKIOH-UHFFFAOYSA-N
MW567.07 g/mol
LogP4.95
Rot. Bonds10

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

N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 3128292) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID3128292
Molecular FormulaC28H27ClN4O5S
Molecular Weight567.07 g/mol
Exact Mass566.14
IUPAC NameN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc3ccc(OC)cc3nc2Cl)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27ClN4O5S/c1-4-38-23-11-13-25(14-12-23)39(35,36)33(22-8-5-19(2)6-9-22)18-27(34)32-30-17-21-15-20-7-10-24(37-3)16-26(20)31-28(21)29/h5-17H,4,18H2,1-3H3,(H,32,34)
InChIKeyGOALKIFCASKIOH-UHFFFAOYSA-N
XLogP4.95
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 126136011
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103073
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103035
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 6871705
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 136504663
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 21214985
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 3128292) is N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc3ccc(OC)cc3nc2Cl)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is GOALKIFCASKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-4-38-23-11-13-25(14-12-23)39(35,36)33(22-8-5-19(2)6-9-22)18-27(34)32-30-17-21-15-20-7-10-24(37-3)16-26(20)31-28(21)29/h5-17H,4,18H2,1-3H3,(H,32,34).
What are the key properties of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 567.07 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 3128292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).