2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

C28H35N3O5S — CID 22193867

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H35N3O5S/c1-35-25-8-9-26(36-2)22(13-25)17-29-30-27(32)18-31(37(3,33)34)24-6-4-23(5-7-24)28-14-19-10-20(15-28)12-21(11-19)16-28/h4-9,13,17,19-21H,10-12,14-16,18H2,1-3H3,(H,30,32)/b29-17+
InChIKeyASPGUOLYSVTUHY-STBIYBPSSA-N
MW525.67 g/mol
LogP4.09
Rot. Bonds9

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 22193867) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID22193867
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H35N3O5S/c1-35-25-8-9-26(36-2)22(13-25)17-29-30-27(32)18-31(37(3,33)34)24-6-4-23(5-7-24)28-14-19-10-20(15-28)12-21(11-19)16-28/h4-9,13,17,19-21H,10-12,14-16,18H2,1-3H3,(H,30,32)/b29-17+
InChIKeyASPGUOLYSVTUHY-STBIYBPSSA-N
XLogP4.09
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879637
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589083
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6896418
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 135951682
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879635
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589089
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044726
N-[4-(1-adamantyl)phenyl]-1-(2,5-dimethoxyphenyl)methanimine
CID 3584287
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (CID 22193867) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(/C=N/NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ASPGUOLYSVTUHY-STBIYBPSSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-35-25-8-9-26(36-2)22(13-25)17-29-30-27(32)18-31(37(3,33)34)24-6-4-23(5-7-24)28-14-19-10-20(15-28)12-21(11-19)16-28/h4-9,13,17,19-21H,10-12,14-16,18H2,1-3H3,(H,30,32)/b29-17+.
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 525.67 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 22193867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).