4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid

C14H21NO5S — CID 104759141

IUPAC4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC(C)C
InChIInChI=1S/C14H21NO5S/c1-4-11-5-6-12(14(16)17)9-13(11)21(18,19)15-7-8-20-10(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeySCCQAJWRWCLELE-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.65
Rot. Bonds8

About 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid

4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid (PubChem CID 104759141) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
PubChem CID104759141
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC(C)C
InChIInChI=1S/C14H21NO5S/c1-4-11-5-6-12(14(16)17)9-13(11)21(18,19)15-7-8-20-10(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeySCCQAJWRWCLELE-UHFFFAOYSA-N
XLogP1.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)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-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid (CID 104759141) is 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC(C)C.
What is the InChIKey of 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The InChIKey is SCCQAJWRWCLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-11-5-6-12(14(16)17)9-13(11)21(18,19)15-7-8-20-10(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 104759141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).