3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid

C13H19NO6S — CID 79538518

IUPAC3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(OC)OC
InChIInChI=1S/C13H19NO6S/c1-4-9-5-6-10(13(15)16)7-11(9)21(17,18)14-8-12(19-2)20-3/h5-7,12,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyMTUAJELGPLIZJR-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.84
Rot. Bonds8

About 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid

3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid (PubChem CID 79538518) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
PubChem CID79538518
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(OC)OC
InChIInChI=1S/C13H19NO6S/c1-4-9-5-6-10(13(15)16)7-11(9)21(17,18)14-8-12(19-2)20-3/h5-7,12,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyMTUAJELGPLIZJR-UHFFFAOYSA-N
XLogP0.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid?
The IUPAC name of 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid (CID 79538518) is 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid.
What is the SMILES notation for 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid?
The canonical SMILES for 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(OC)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid?
The InChIKey is MTUAJELGPLIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-4-9-5-6-10(13(15)16)7-11(9)21(17,18)14-8-12(19-2)20-3/h5-7,12,14H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid?
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid is sourced from PubChem (CID 79538518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).