2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid

C15H22N2O5S — CID 99982757

IUPAC2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1ccc(NCCCOCC)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O5S/c1-3-8-17-23(20,21)12-6-7-14(13(11-12)15(18)19)16-9-5-10-22-4-2/h3,6-7,11,16-17H,1,4-5,8-10H2,2H3,(H,18,19)
InChIKeyUVAYVNYRPZAALX-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.69
Rot. Bonds11

About 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid

2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid (PubChem CID 99982757) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid
PubChem CID99982757
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1ccc(NCCCOCC)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O5S/c1-3-8-17-23(20,21)12-6-7-14(13(11-12)15(18)19)16-9-5-10-22-4-2/h3,6-7,11,16-17H,1,4-5,8-10H2,2H3,(H,18,19)
InChIKeyUVAYVNYRPZAALX-UHFFFAOYSA-N
XLogP1.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(prop-2-enylsulfamoyl)benzoic acid
CID 99982781
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-(dimethylsulfamoyl)-2-(2-ethoxyethylamino)benzoic acid
CID 60964537
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
5-(3-ethoxypropylsulfamoyl)-2-piperidin-1-ylbenzoic acid
CID 99985963
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid (CID 99982757) is 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid is C=CCNS(=O)(=O)c1ccc(NCCCOCC)c(C(=O)O)c1.
What is the InChIKey of 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid?
The InChIKey is UVAYVNYRPZAALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-3-8-17-23(20,21)12-6-7-14(13(11-12)15(18)19)16-9-5-10-22-4-2/h3,6-7,11,16-17H,1,4-5,8-10H2,2H3,(H,18,19).
What are the key properties of 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid?
2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 99982757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).