2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate

C13H16BrNO4S — CID 106207160

IUPAC2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCCC2CCC2)c1
InChIInChI=1S/C13H16BrNO4S/c14-12-5-4-10(20(15,17)18)8-11(12)13(16)19-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H2,15,17,18)
InChIKeyKVAUPLBUOHQRBZ-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.44
Rot. Bonds5

About 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate

2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 106207160) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
PubChem CID106207160
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCCC2CCC2)c1
InChIInChI=1S/C13H16BrNO4S/c14-12-5-4-10(20(15,17)18)8-11(12)13(16)19-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H2,15,17,18)
InChIKeyKVAUPLBUOHQRBZ-UHFFFAOYSA-N
XLogP2.44
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 106207109
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
oxan-4-yl 2-bromo-5-sulfamoylbenzoate
CID 65382092
2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 106206977
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate (CID 106207160) is 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Br)c(C(=O)OCCC2CCC2)c1.
What is the InChIKey of 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is KVAUPLBUOHQRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-12-5-4-10(20(15,17)18)8-11(12)13(16)19-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H2,15,17,18).
What are the key properties of 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate?
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 362.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 106207160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).