3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid

C17H20N2O6S — CID 87367296

IUPAC3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid
SMILESCCOc1cc(NC(=O)c2cccc(S(=O)(=O)O)c2)c(OCC)cc1N
InChIInChI=1S/C17H20N2O6S/c1-3-24-15-10-14(16(25-4-2)9-13(15)18)19-17(20)11-6-5-7-12(8-11)26(21,22)23/h5-10H,3-4,18H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyUELCBRIJOAZHGL-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.57
Rot. Bonds7

About 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid

3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid (PubChem CID 87367296) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid
PubChem CID87367296
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid
SMILESCCOc1cc(NC(=O)c2cccc(S(=O)(=O)O)c2)c(OCC)cc1N
InChIInChI=1S/C17H20N2O6S/c1-3-24-15-10-14(16(25-4-2)9-13(15)18)19-17(20)11-6-5-7-12(8-11)26(21,22)23/h5-10H,3-4,18H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyUELCBRIJOAZHGL-UHFFFAOYSA-N
XLogP2.57
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-(4-amino-2-chloro-5-ethoxyphenyl)benzamide
CID 23464367
N-(2-ethoxyphenyl)-3-(propylsulfamoyl)benzamide
CID 109061947
N-(4-amino-2,5-diethoxyphenyl)-2-methoxybenzamide
CID 23464291
3-(diethylsulfamoyl)-N-(2-ethoxyphenyl)benzamide
CID 2591095
3-(dimethylsulfamoyl)-N-(2-ethoxyphenyl)benzamide
CID 2591093
N-(2-ethoxy-4-methylphenyl)-3-(ethylsulfamoyl)benzamide
CID 87047102
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
N-(5-chloro-2-ethoxyphenyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55981731
3-(dipropylsulfamoyl)-N-(2-ethoxyphenyl)benzamide
CID 2591009
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
N-(2-ethoxyphenyl)-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 37311937

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid?
The IUPAC name of 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid (CID 87367296) is 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid?
The canonical SMILES for 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid is CCOc1cc(NC(=O)c2cccc(S(=O)(=O)O)c2)c(OCC)cc1N.
What is the InChIKey of 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid?
The InChIKey is UELCBRIJOAZHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-3-24-15-10-14(16(25-4-2)9-13(15)18)19-17(20)11-6-5-7-12(8-11)26(21,22)23/h5-10H,3-4,18H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid?
3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid has a molecular weight of 380.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 87367296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).