4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate

C13H17Cl2NO4S — CID 65379835

IUPAC4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate
SMILESCC(C)CC(C)OC(=O)c1c(Cl)ccc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-7(2)6-8(3)20-13(17)11-9(14)4-5-10(12(11)15)21(16,18)19/h4-5,7-8H,6H2,1-3H3,(H2,16,18,19)
InChIKeyVLEPQQYWJPVFOB-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.23
Rot. Bonds5

About 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate

4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate (PubChem CID 65379835) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate
PubChem CID65379835
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate
SMILESCC(C)CC(C)OC(=O)c1c(Cl)ccc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-7(2)6-8(3)20-13(17)11-9(14)4-5-10(12(11)15)21(16,18)19/h4-5,7-8H,6H2,1-3H3,(H2,16,18,19)
InChIKeyVLEPQQYWJPVFOB-UHFFFAOYSA-N
XLogP3.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate
CID 65381474
butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
CID 65381824
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
2,6-dichloro-N-ethyl-N-propyl-3-sulfamoylbenzamide
CID 65387936
3-(2,3-dichloro-4-sulfamoylphenoxy)-2-methylpropanamide
CID 82913410
2,6-dichloro-N-(2,2-difluoroethyl)-3-sulfamoylbenzamide
CID 115408900
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 65380038
butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate
CID 65397701
4-methylpentan-2-yl 5-amino-2,3-dichlorobenzoate
CID 107198902
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate?
The IUPAC name of 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate (CID 65379835) is 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate is CC(C)CC(C)OC(=O)c1c(Cl)ccc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate?
The InChIKey is VLEPQQYWJPVFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-7(2)6-8(3)20-13(17)11-9(14)4-5-10(12(11)15)21(16,18)19/h4-5,7-8H,6H2,1-3H3,(H2,16,18,19).
What are the key properties of 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate?
4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate has a molecular weight of 354.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate is sourced from PubChem (CID 65379835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).