3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate

C13H17BrFNO4S — CID 63947582

IUPAC3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)(C)CCOC(=O)c1cc(F)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C13H17BrFNO4S/c1-13(2,3)4-5-20-12(17)9-6-8(15)7-10(11(9)14)21(16,18)19/h6-7H,4-5H2,1-3H3,(H2,16,18,19)
InChIKeyCJYUGBAVLJXKOC-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.83
Rot. Bonds4

About 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate

3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate (PubChem CID 63947582) has the molecular formula C13H17BrFNO4S and a molecular weight of 382.25 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
PubChem CID63947582
Molecular FormulaC13H17BrFNO4S
Molecular Weight382.25 g/mol
Exact Mass381.00
IUPAC Name3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)(C)CCOC(=O)c1cc(F)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C13H17BrFNO4S/c1-13(2,3)4-5-20-12(17)9-6-8(15)7-10(11(9)14)21(16,18)19/h6-7H,4-5H2,1-3H3,(H2,16,18,19)
InChIKeyCJYUGBAVLJXKOC-UHFFFAOYSA-N
XLogP2.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 103715086
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 65380038
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
2-bromo-5-fluoro-N-(2-methoxypropyl)-3-sulfamoylbenzamide
CID 102701174
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65379597
2-bromo-N-(1-cyclopropylethyl)-5-fluoro-3-sulfamoylbenzamide
CID 63933111
2-bromo-N-cyclopropyl-5-fluoro-N-methyl-3-sulfamoylbenzamide
CID 63930591
2-bromo-5-fluoro-N-hexan-2-yl-3-sulfamoylbenzamide
CID 65387490
2-(3,3-dimethylbutoxy)-5-fluorobenzenesulfonamide
CID 62105180

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The IUPAC name of 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate (CID 63947582) is 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate is CC(C)(C)CCOC(=O)c1cc(F)cc(S(N)(=O)=O)c1Br.
What is the InChIKey of 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The InChIKey is CJYUGBAVLJXKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO4S/c1-13(2,3)4-5-20-12(17)9-6-8(15)7-10(11(9)14)21(16,18)19/h6-7H,4-5H2,1-3H3,(H2,16,18,19).
What are the key properties of 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate has a molecular weight of 382.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 63947582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).