3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid

C14H22N2O4S — CID 63694476

IUPAC3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C14H22N2O4S/c1-5-11-6-7-12(14(17)18)10-13(11)21(19,20)16(4)9-8-15(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyCAMLYKJUVMUGMQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.13
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid

3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid (PubChem CID 63694476) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
PubChem CID63694476
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C14H22N2O4S/c1-5-11-6-7-12(14(17)18)10-13(11)21(19,20)16(4)9-8-15(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyCAMLYKJUVMUGMQ-UHFFFAOYSA-N
XLogP1.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969934
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid (CID 63694476) is 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid?
The InChIKey is CAMLYKJUVMUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-11-6-7-12(14(17)18)10-13(11)21(19,20)16(4)9-8-15(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid?
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 63694476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).