2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate

C14H18BrNO4S — CID 106207109

IUPAC2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
SMILESCc1c(Br)cc(S(N)(=O)=O)cc1C(=O)OCCC1CCC1
InChIInChI=1S/C14H18BrNO4S/c1-9-12(7-11(8-13(9)15)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,16,18,19)
InChIKeyVOLNIDMFAKCUAC-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.75
Rot. Bonds5

About 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate

2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate (PubChem CID 106207109) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
PubChem CID106207109
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
SMILESCc1c(Br)cc(S(N)(=O)=O)cc1C(=O)OCCC1CCC1
InChIInChI=1S/C14H18BrNO4S/c1-9-12(7-11(8-13(9)15)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,16,18,19)
InChIKeyVOLNIDMFAKCUAC-UHFFFAOYSA-N
XLogP2.75
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 106206977
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate?
The IUPAC name of 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate (CID 106207109) is 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate is Cc1c(Br)cc(S(N)(=O)=O)cc1C(=O)OCCC1CCC1.
What is the InChIKey of 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate?
The InChIKey is VOLNIDMFAKCUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-9-12(7-11(8-13(9)15)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,16,18,19).
What are the key properties of 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate?
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate has a molecular weight of 376.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 106207109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).