3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate

C13H17Cl2NO4S — CID 66226465

IUPAC3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
SMILESCC(C)(C)CCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H17Cl2NO4S/c1-13(2,3)4-5-20-12(17)8-6-9(14)11(15)10(7-8)21(16,18)19/h6-7H,4-5H2,1-3H3,(H2,16,18,19)
InChIKeyQXZVDUNEWYFCTK-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.23
Rot. Bonds4

About 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate

3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate (PubChem CID 66226465) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
PubChem CID66226465
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
SMILESCC(C)(C)CCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H17Cl2NO4S/c1-13(2,3)4-5-20-12(17)8-6-9(14)11(15)10(7-8)21(16,18)19/h6-7H,4-5H2,1-3H3,(H2,16,18,19)
InChIKeyQXZVDUNEWYFCTK-UHFFFAOYSA-N
XLogP3.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65374490
3,4-dichloro-N-propan-2-yl-5-sulfamoylbenzamide
CID 65375550
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
3,4-dichloro-N-(2,2-dimethylbutyl)-5-sulfamoylbenzamide
CID 103465720
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-sulfamoylbenzamide
CID 81063673
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate (CID 66226465) is 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate is CC(C)(C)CCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is QXZVDUNEWYFCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-13(2,3)4-5-20-12(17)8-6-9(14)11(15)10(7-8)21(16,18)19/h6-7H,4-5H2,1-3H3,(H2,16,18,19).
What are the key properties of 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate?
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 354.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 66226465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).