N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide

C18H29N3O5S — CID 162656418

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide
SMILESCCCCCCCCS(=O)(=O)NCC(=O)N/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C18H29N3O5S/c1-3-4-5-6-7-8-11-27(24,25)20-14-18(23)21-19-13-15-9-10-16(22)17(12-15)26-2/h9-10,12-13,20,22H,3-8,11,14H2,1-2H3,(H,21,23)/b19-13+
InChIKeyJRTIZOORAYTOJD-CPNJWEJPSA-N
MW399.51 g/mol
LogP2.13
Rot. Bonds13

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide (PubChem CID 162656418) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide
PubChem CID162656418
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide
SMILESCCCCCCCCS(=O)(=O)NCC(=O)N/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C18H29N3O5S/c1-3-4-5-6-7-8-11-27(24,25)20-14-18(23)21-19-13-15-9-10-16(22)17(12-15)26-2/h9-10,12-13,20,22H,3-8,11,14H2,1-2H3,(H,21,23)/b19-13+
InChIKeyJRTIZOORAYTOJD-CPNJWEJPSA-N
XLogP2.13
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide (CID 162656418) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide is CCCCCCCCS(=O)(=O)NCC(=O)N/N=C/c1ccc(O)c(OC)c1.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide?
The InChIKey is JRTIZOORAYTOJD-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-3-4-5-6-7-8-11-27(24,25)20-14-18(23)21-19-13-15-9-10-16(22)17(12-15)26-2/h9-10,12-13,20,22H,3-8,11,14H2,1-2H3,(H,21,23)/b19-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide has a molecular weight of 399.51 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide is sourced from PubChem (CID 162656418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).