2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C21H20ClN3O5S — CID 135422675

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H20ClN3O5S/c1-30-20-10-8-15(11-18(20)22)25(31(2,28)29)13-21(27)24-23-12-17-16-6-4-3-5-14(16)7-9-19(17)26/h3-12,26H,13H2,1-2H3,(H,24,27)/b23-12+
InChIKeyLFHYLQNJGCXPME-FSJBWODESA-N
MW461.93 g/mol
LogP3.12
Rot. Bonds7

About 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 135422675) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID135422675
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H20ClN3O5S/c1-30-20-10-8-15(11-18(20)22)25(31(2,28)29)13-21(27)24-23-12-17-16-6-4-3-5-14(16)7-9-19(17)26/h3-12,26H,13H2,1-2H3,(H,24,27)/b23-12+
InChIKeyLFHYLQNJGCXPME-FSJBWODESA-N
XLogP3.12
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.12
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

N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3610498
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137107675
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137124974
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136719029
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192277
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]acetamide
CID 982667
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589089
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135738463
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 135951682
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)acetamide
CID 1102424
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 136750606

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 135422675) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is LFHYLQNJGCXPME-FSJBWODESA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-30-20-10-8-15(11-18(20)22)25(31(2,28)29)13-21(27)24-23-12-17-16-6-4-3-5-14(16)7-9-19(17)26/h3-12,26H,13H2,1-2H3,(H,24,27)/b23-12+.
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 461.93 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 135422675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).