3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid

C11H13Cl2NO4S — CID 16771513

IUPAC3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-11(2,3)14-19(17,18)7-5-4-6(12)8(9(7)13)10(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeyROLAZNXEYYTTLU-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.77
Rot. Bonds3

About 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid

3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid (PubChem CID 16771513) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
PubChem CID16771513
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Name3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-11(2,3)14-19(17,18)7-5-4-6(12)8(9(7)13)10(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeyROLAZNXEYYTTLU-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 61218847
2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
CID 29030781
2,6-dichloro-3-(2-hydroxypropylsulfamoyl)benzoic acid
CID 43499058
2,6-dichloro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61066776
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
2,6-dichloro-3-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316637
2,6-dichloro-3-(cyclopentylmethylsulfamoyl)benzoic acid
CID 43317193
2,6-dichloro-3-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 63821892
2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115942987
2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
CID 65277506
2,6-dichloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263300
2,6-dichloro-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80717277

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid?
The IUPAC name of 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid (CID 16771513) is 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid?
The canonical SMILES for 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid is CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid?
The InChIKey is ROLAZNXEYYTTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-11(2,3)14-19(17,18)7-5-4-6(12)8(9(7)13)10(15)16/h4-5,14H,1-3H3,(H,15,16).
What are the key properties of 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid?
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid has a molecular weight of 326.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid is sourced from PubChem (CID 16771513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).