2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate

C12H14BrNO4S — CID 103714125

IUPAC2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCCC2CC2)c1
InChIInChI=1S/C12H14BrNO4S/c13-11-4-3-9(19(14,16)17)7-10(11)12(15)18-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)
InChIKeyYJWPKLRRJDMVIW-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.05
Rot. Bonds5

About 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate

2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 103714125) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
PubChem CID103714125
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCCC2CC2)c1
InChIInChI=1S/C12H14BrNO4S/c13-11-4-3-9(19(14,16)17)7-10(11)12(15)18-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)
InChIKeyYJWPKLRRJDMVIW-UHFFFAOYSA-N
XLogP2.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 106207109
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
oxan-4-yl 2-bromo-5-sulfamoylbenzoate
CID 65382092
2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 103715086
2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 42985830

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate (CID 103714125) is 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Br)c(C(=O)OCCC2CC2)c1.
What is the InChIKey of 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is YJWPKLRRJDMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-11-4-3-9(19(14,16)17)7-10(11)12(15)18-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17).
What are the key properties of 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate?
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 348.22 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 103714125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).