4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid

C20H26N2O5S — CID 132662760

IUPAC4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)c1ccccc1
InChIInChI=1S/C20H26N2O5S/c1-3-27-13-7-12-21-18-11-10-17(20(23)24)14-19(18)28(25,26)22-15(2)16-8-5-4-6-9-16/h4-6,8-11,14-15,21-22H,3,7,12-13H2,1-2H3,(H,23,24)
InChIKeyBYJFJTTUGBTVMO-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.26
Rot. Bonds11

About 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid

4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid (PubChem CID 132662760) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
PubChem CID132662760
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)c1ccccc1
InChIInChI=1S/C20H26N2O5S/c1-3-27-13-7-12-21-18-11-10-17(20(23)24)14-19(18)28(25,26)22-15(2)16-8-5-4-6-9-16/h4-6,8-11,14-15,21-22H,3,7,12-13H2,1-2H3,(H,23,24)
InChIKeyBYJFJTTUGBTVMO-UHFFFAOYSA-N
XLogP3.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
CID 99978240
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid (CID 132662760) is 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid is CCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)c1ccccc1.
What is the InChIKey of 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid?
The InChIKey is BYJFJTTUGBTVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-3-27-13-7-12-21-18-11-10-17(20(23)24)14-19(18)28(25,26)22-15(2)16-8-5-4-6-9-16/h4-6,8-11,14-15,21-22H,3,7,12-13H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid?
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 132662760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).