dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate

C25H22N2O8S — CID 17296798

IUPACdimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2cccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)c2)cc1C(=O)OC
InChIInChI=1S/C25H22N2O8S/c1-33-24(29)21-11-10-20(13-22(21)25(30)34-2)35-19-5-3-4-17(12-19)26-23(28)15-36-14-16-6-8-18(9-7-16)27(31)32/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyJNDVACCPUOFXPY-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.83
Rot. Bonds10

About dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate

dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate (PubChem CID 17296798) has the molecular formula C25H22N2O8S and a molecular weight of 510.52 g/mol. Its IUPAC name is dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
PubChem CID17296798
Molecular FormulaC25H22N2O8S
Molecular Weight510.52 g/mol
Exact Mass510.11
IUPAC Namedimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2cccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)c2)cc1C(=O)OC
InChIInChI=1S/C25H22N2O8S/c1-33-24(29)21-11-10-20(13-22(21)25(30)34-2)35-19-5-3-4-17(12-19)26-23(28)15-36-14-16-6-8-18(9-7-16)27(31)32/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyJNDVACCPUOFXPY-UHFFFAOYSA-N
XLogP4.83
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-[3-(propanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321640
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 17362103
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-propan-2-yloxyphenyl)acetamide
CID 38019493
methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10501491
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7514061
2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508821
N-[3-(2-methoxyethoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 17169805
dimethyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 17296753
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate (CID 17296798) is dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate is COC(=O)c1ccc(Oc2cccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)c2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate?
The InChIKey is JNDVACCPUOFXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8S/c1-33-24(29)21-11-10-20(13-22(21)25(30)34-2)35-19-5-3-4-17(12-19)26-23(28)15-36-14-16-6-8-18(9-7-16)27(31)32/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate has a molecular weight of 510.52 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]phenoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 17296798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).