N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C28H27ClN4O4S — CID 1117095

IUPACN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCOc1ccc2cc(C=NNC(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIInChI=1S/C28H27ClN4O4S/c1-18-5-11-24(13-19(18)2)33(38(4,35)36)17-20-6-8-21(9-7-20)28(34)32-30-16-23-14-22-10-12-25(37-3)15-26(22)31-27(23)29/h5-16H,17H2,1-4H3,(H,32,34)
InChIKeyKACUWYOZYFOQBA-UHFFFAOYSA-N
MW551.07 g/mol
LogP5.24
Rot. Bonds8

About N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 1117095) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID1117095
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC NameN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCOc1ccc2cc(C=NNC(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIInChI=1S/C28H27ClN4O4S/c1-18-5-11-24(13-19(18)2)33(38(4,35)36)17-20-6-8-21(9-7-20)28(34)32-30-16-23-14-22-10-12-25(37-3)15-26(22)31-27(23)29/h5-16H,17H2,1-4H3,(H,32,34)
InChIKeyKACUWYOZYFOQBA-UHFFFAOYSA-N
XLogP5.24
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 55.24
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

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 94838497
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103073
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1279970
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878767
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 92661635

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 1117095) is N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is COc1ccc2cc(C=NNC(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is KACUWYOZYFOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-18-5-11-24(13-19(18)2)33(38(4,35)36)17-20-6-8-21(9-7-20)28(34)32-30-16-23-14-22-10-12-25(37-3)15-26(22)31-27(23)29/h5-16H,17H2,1-4H3,(H,32,34).
What are the key properties of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 551.07 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 1117095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).