3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid

C13H17Cl2NO4S — CID 43274410

IUPAC3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-4-8(3)16(5-2)21(19,20)10-7-6-9(14)11(12(10)15)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyXOUFPWZWSINXEC-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.50
Rot. Bonds6

About 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid

3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid (PubChem CID 43274410) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
PubChem CID43274410
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-4-8(3)16(5-2)21(19,20)10-7-6-9(14)11(12(10)15)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyXOUFPWZWSINXEC-UHFFFAOYSA-N
XLogP3.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid?
The IUPAC name of 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid (CID 43274410) is 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid.
What is the SMILES notation for 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid?
The canonical SMILES for 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid is CCC(C)N(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid?
The InChIKey is XOUFPWZWSINXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-4-8(3)16(5-2)21(19,20)10-7-6-9(14)11(12(10)15)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid?
3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid is sourced from PubChem (CID 43274410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).