2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

C31H31N3O6S — CID 126372209

IUPAC2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)Cc2ccccc2)c1
InChIInChI=1S/C31H31N3O6S/c1-38-27-16-17-29(39-2)30(19-27)41(36,37)34(21-24-10-5-3-6-11-24)22-31(35)33-32-20-26-14-9-15-28(18-26)40-23-25-12-7-4-8-13-25/h3-20H,21-23H2,1-2H3,(H,33,35)/b32-20+
InChIKeyAIUUORKSFCBZLK-UZWMFBFFSA-N
MW573.67 g/mol
LogP4.62
Rot. Bonds13

About 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 126372209) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID126372209
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC Name2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)Cc2ccccc2)c1
InChIInChI=1S/C31H31N3O6S/c1-38-27-16-17-29(39-2)30(19-27)41(36,37)34(21-24-10-5-3-6-11-24)22-31(35)33-32-20-26-14-9-15-28(18-26)40-23-25-12-7-4-8-13-25/h3-20H,21-23H2,1-2H3,(H,33,35)/b32-20+
InChIKeyAIUUORKSFCBZLK-UZWMFBFFSA-N
XLogP4.62
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4563517
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4689190
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126372602
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126010989
2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126373097
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
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-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126062594
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 124550664

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 126372209) is 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)Cc2ccccc2)c1.
What is the InChIKey of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is AIUUORKSFCBZLK-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-38-27-16-17-29(39-2)30(19-27)41(36,37)34(21-24-10-5-3-6-11-24)22-31(35)33-32-20-26-14-9-15-28(18-26)40-23-25-12-7-4-8-13-25/h3-20H,21-23H2,1-2H3,(H,33,35)/b32-20+.
What are the key properties of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 573.67 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).