3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid

C12H18N2O4S — CID 141062229

IUPAC3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCN)c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7-6-8(2)11(9(3)10(7)12(15)16)19(17,18)14-5-4-13/h6,14H,4-5,13H2,1-3H3,(H,15,16)
InChIKeyBDDZLZZOGFJELK-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.55
Rot. Bonds5

About 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid

3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid (PubChem CID 141062229) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid
PubChem CID141062229
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCN)c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7-6-8(2)11(9(3)10(7)12(15)16)19(17,18)14-5-4-13/h6,14H,4-5,13H2,1-3H3,(H,15,16)
InChIKeyBDDZLZZOGFJELK-UHFFFAOYSA-N
XLogP0.55
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid?
The IUPAC name of 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid (CID 141062229) is 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid.
What is the SMILES notation for 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid?
The canonical SMILES for 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)NCCN)c(C)c1C(=O)O.
What is the InChIKey of 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid?
The InChIKey is BDDZLZZOGFJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7-6-8(2)11(9(3)10(7)12(15)16)19(17,18)14-5-4-13/h6,14H,4-5,13H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid?
3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfamoyl)-2,4,6-trimethylbenzoic acid is sourced from PubChem (CID 141062229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).