1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene

C18H22N2O6S — CID 153265603

IUPAC1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene
SMILESCOc1cc(CCC(=O)Nc2ccc(NS(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O6S/c1-24-15-10-12(11-16(25-2)18(15)26-3)4-9-17(21)19-13-5-7-14(8-6-13)20-27(22)23/h5-8,10-11,20H,4,9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyZLWJDDWTFHBTOH-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.83
Rot. Bonds9

About 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene

1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene (PubChem CID 153265603) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene
PubChem CID153265603
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene
SMILESCOc1cc(CCC(=O)Nc2ccc(NS(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O6S/c1-24-15-10-12(11-16(25-2)18(15)26-3)4-9-17(21)19-13-5-7-14(8-6-13)20-27(22)23/h5-8,10-11,20H,4,9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyZLWJDDWTFHBTOH-UHFFFAOYSA-N
XLogP2.83
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 7914234
N-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 33307641
N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46786070
N-(3-chloro-4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2683148
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
3-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 7741638
N-(3-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2665681
N-(4-acetamidophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4884121
N-(2-hydroxy-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9495575
N-(3-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9413193
N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665020
N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710290

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene (CID 153265603) is 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene is COc1cc(CCC(=O)Nc2ccc(NS(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene?
The InChIKey is ZLWJDDWTFHBTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-24-15-10-12(11-16(25-2)18(15)26-3)4-9-17(21)19-13-5-7-14(8-6-13)20-27(22)23/h5-8,10-11,20H,4,9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene?
1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene has a molecular weight of 394.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene is sourced from PubChem (CID 153265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).