N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide

C21H21N3O5S — CID 135401349

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C21H21N3O5S/c1-29-20-10-6-5-9-18(20)24(30(2,27)28)14-21(26)23-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-13,25H,14H2,1-2H3,(H,23,26)/b22-13+
InChIKeyMSESHGTVOSFQNM-LPYMAVHISA-N
MW427.48 g/mol
LogP2.47
Rot. Bonds7

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 135401349) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID135401349
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C21H21N3O5S/c1-29-20-10-6-5-9-18(20)24(30(2,27)28)14-21(26)23-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-13,25H,14H2,1-2H3,(H,23,26)/b22-13+
InChIKeyMSESHGTVOSFQNM-LPYMAVHISA-N
XLogP2.47
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-(4-Ethoxyanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135411347
2-anilino-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135699116
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(2-methoxyphenyl)amino]acetohydrazide
CID 135420009
N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]-2-[(2-methoxyphenyl)amino]acetohydrazide
CID 135420064
N-(2-{(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl}-2-oxoethyl)-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide (non-preferred name)
CID 135614387
N'-[(E)-(2-Hydroxynaphthalen-1-YL)methylidene]-2-[(4-methoxyphenyl)amino]propanehydrazide
CID 135829859
2-(4-ethoxyanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135867898
2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]-N-(2-methoxyphenyl)acetamide
CID 4882619
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide
CID 135399804
N-(3-Chloro-4-methoxy-phenyl)-N-(2-hydroxy-naphthalen-1-ylmethylene-hydrazinocarbonylmethyl)-methanesulfonamide
CID 135422675
N-(2-Methoxyphenyl)-2-(2-(1-naphthylmethylene)hydrazino)-2-oxoacetamide
CID 9591570
2-(2-methoxyanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]acetohydrazide
CID 690280

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide (CID 135401349) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide is COc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is MSESHGTVOSFQNM-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-20-10-6-5-9-18(20)24(30(2,27)28)14-21(26)23-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-13,25H,14H2,1-2H3,(H,23,26)/b22-13+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 427.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 135401349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).