4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid

C13H19NO5S — CID 115588284

IUPAC4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
SMILESCC(C)COCCNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-10(2)9-19-8-7-14-20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyMDKZSLUQSBGZSI-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.34
Rot. Bonds8

About 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid

4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid (PubChem CID 115588284) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
PubChem CID115588284
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
SMILESCC(C)COCCNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-10(2)9-19-8-7-14-20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyMDKZSLUQSBGZSI-UHFFFAOYSA-N
XLogP1.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
N-[2-(2-methylpropoxy)ethyl]-4-sulfamoylbenzamide
CID 115590077
4-[2-[2-methoxyethyl(methyl)amino]ethylsulfamoyl]benzoic acid
CID 62843991
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
5-methyl-4-[2-(2-methylpropoxy)ethylsulfamoyl]furan-2-carboxylic acid
CID 104654561
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid (CID 115588284) is 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid is CC(C)COCCNS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The InChIKey is MDKZSLUQSBGZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(2)9-19-8-7-14-20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 115588284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).