4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid

C19H24N2O7S — CID 108869615

IUPAC4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
SMILESCCOc1cc(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(OCC)c1OCC
InChIInChI=1S/C19H24N2O7S/c1-4-26-16-11-14(12-17(27-5-2)18(16)28-6-3)21-19(22)20-13-7-9-15(10-8-13)29(23,24)25/h7-12H,4-6H2,1-3H3,(H2,20,21,22)(H,23,24,25)
InChIKeyVSBJGWUQDJGZQG-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.77
Rot. Bonds9

About 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid

4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid (PubChem CID 108869615) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
PubChem CID108869615
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
SMILESCCOc1cc(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(OCC)c1OCC
InChIInChI=1S/C19H24N2O7S/c1-4-26-16-11-14(12-17(27-5-2)18(16)28-6-3)21-19(22)20-13-7-9-15(10-8-13)29(23,24)25/h7-12H,4-6H2,1-3H3,(H2,20,21,22)(H,23,24,25)
InChIKeyVSBJGWUQDJGZQG-UHFFFAOYSA-N
XLogP3.77
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869864
N-[3-[(3,4,5-triethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869808
3,4,5-triethoxy-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 9219654
1-(5-chloro-2-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869698
N-[4-(dimethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 2520365
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1077830
N-[4-(diethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 3586249
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869608
1-(5-methyl-1,2-oxazol-3-yl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869783
1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869935

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid (CID 108869615) is 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid is CCOc1cc(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(OCC)c1OCC.
What is the InChIKey of 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid?
The InChIKey is VSBJGWUQDJGZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7S/c1-4-26-16-11-14(12-17(27-5-2)18(16)28-6-3)21-19(22)20-13-7-9-15(10-8-13)29(23,24)25/h7-12H,4-6H2,1-3H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid?
4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid has a molecular weight of 424.48 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108869615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).