2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

C31H31N3O5S — CID 126372103

IUPAC2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1ccccc1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H31N3O5S/c1-24-17-18-29(38-2)30(19-24)40(36,37)34(21-25-11-5-3-6-12-25)22-31(35)33-32-20-27-15-9-10-16-28(27)39-23-26-13-7-4-8-14-26/h3-20H,21-23H2,1-2H3,(H,33,35)/b32-20+
InChIKeyADMUEZQKZFUPHC-UZWMFBFFSA-N
MW557.67 g/mol
LogP4.92
Rot. Bonds12

About 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 126372103) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID126372103
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1ccccc1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H31N3O5S/c1-24-17-18-29(38-2)30(19-24)40(36,37)34(21-25-11-5-3-6-12-25)22-31(35)33-32-20-27-15-9-10-16-28(27)39-23-26-13-7-4-8-14-26/h3-20H,21-23H2,1-2H3,(H,33,35)/b32-20+
InChIKeyADMUEZQKZFUPHC-UZWMFBFFSA-N
XLogP4.92
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.92
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

2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3985642
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126372784
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126376173
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3733371
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 124550664
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6033568
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 5031717
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126372602
2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126373097
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98093408
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372209

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (CID 126372103) is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1ccccc1OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ADMUEZQKZFUPHC-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-24-17-18-29(38-2)30(19-24)40(36,37)34(21-25-11-5-3-6-12-25)22-31(35)33-32-20-27-15-9-10-16-28(27)39-23-26-13-7-4-8-14-26/h3-20H,21-23H2,1-2H3,(H,33,35)/b32-20+.
What are the key properties of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 557.67 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126372103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).