5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid

C13H20N2O4S — CID 61403539

IUPAC5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
SMILESCCNCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-3-14-7-4-8-15-20(18,19)11-6-5-10(2)12(9-11)13(16)17/h5-6,9,14-15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyKDGYWMRBFRTUIY-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.97
Rot. Bonds8

About 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid

5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid (PubChem CID 61403539) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
PubChem CID61403539
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
SMILESCCNCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-3-14-7-4-8-15-20(18,19)11-6-5-10(2)12(9-11)13(16)17/h5-6,9,14-15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyKDGYWMRBFRTUIY-UHFFFAOYSA-N
XLogP0.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967
5-(2-carbamoyloxyethylsulfamoyl)-2-methylbenzoic acid
CID 83202818
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
5-(butylsulfamoyl)-N,2-dimethylbenzamide
CID 6464049
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383

Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid (CID 61403539) is 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid is CCNCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is KDGYWMRBFRTUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-14-7-4-8-15-20(18,19)11-6-5-10(2)12(9-11)13(16)17/h5-6,9,14-15H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid?
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 61403539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).