N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

C18H21N3O5S — CID 135816226

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C18H21N3O5S/c1-13-4-7-15(8-5-13)27(24,25)21(2)12-18(23)20-19-11-14-6-9-16(22)17(10-14)26-3/h4-11,22H,12H2,1-3H3,(H,20,23)/b19-11+
InChIKeyUJOYXRLGTLPCMM-YBFXNURJSA-N
MW391.45 g/mol
LogP1.48
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 135816226) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID135816226
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C18H21N3O5S/c1-13-4-7-15(8-5-13)27(24,25)21(2)12-18(23)20-19-11-14-6-9-16(22)17(10-14)26-3/h4-11,22H,12H2,1-3H3,(H,20,23)/b19-11+
InChIKeyUJOYXRLGTLPCMM-YBFXNURJSA-N
XLogP1.48
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136793444
N-(benzylideneamino)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3423617
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 137168706
N-[(3-hydroxyphenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3691691
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135891682
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 84932337
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3251589
N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 92908846
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 93032636
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044724
N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 92929443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 135816226) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is COc1cc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is UJOYXRLGTLPCMM-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-4-7-15(8-5-13)27(24,25)21(2)12-18(23)20-19-11-14-6-9-16(22)17(10-14)26-3/h4-11,22H,12H2,1-3H3,(H,20,23)/b19-11+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 391.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 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-[methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 135816226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).