2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide

C25H25N3O6S — CID 3525723

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccccc1O
InChIInChI=1S/C25H25N3O6S/c29-22-9-5-4-8-20(22)17-26-27-25(30)18-28(13-12-19-6-2-1-3-7-19)35(31,32)21-10-11-23-24(16-21)34-15-14-33-23/h1-11,16-17,29H,12-15,18H2,(H,27,30)
InChIKeyUXJHVXOCLIXZLG-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.55
Rot. Bonds9

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3525723) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID3525723
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccccc1O
InChIInChI=1S/C25H25N3O6S/c29-22-9-5-4-8-20(22)17-26-27-25(30)18-28(13-12-19-6-2-1-3-7-19)35(31,32)21-10-11-23-24(16-21)34-15-14-33-23/h1-11,16-17,29H,12-15,18H2,(H,27,30)
InChIKeyUXJHVXOCLIXZLG-UHFFFAOYSA-N
XLogP2.55
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4219426
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-propan-2-ylacetamide
CID 19260282
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 135684698
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6068631
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 94847351
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6087906
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126118616
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 92511766
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94847336
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126376798
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 136793453

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide (CID 3525723) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccccc1O.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is UXJHVXOCLIXZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c29-22-9-5-4-8-20(22)17-26-27-25(30)18-28(13-12-19-6-2-1-3-7-19)35(31,32)21-10-11-23-24(16-21)34-15-14-33-23/h1-11,16-17,29H,12-15,18H2,(H,27,30).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 495.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3525723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).