1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate

C13H18BrNO5S — CID 103491243

IUPAC1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(N)(=O)=O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO5S/c1-4-19-7-8(2)20-13(16)11-5-10(21(15,17)18)6-12(14)9(11)3/h5-6,8H,4,7H2,1-3H3,(H2,15,17,18)
InChIKeyRHBNCJNQSTZUTC-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.99
Rot. Bonds6

About 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate

1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate (PubChem CID 103491243) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
PubChem CID103491243
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(N)(=O)=O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO5S/c1-4-19-7-8(2)20-13(16)11-5-10(21(15,17)18)6-12(14)9(11)3/h5-6,8H,4,7H2,1-3H3,(H2,15,17,18)
InChIKeyRHBNCJNQSTZUTC-UHFFFAOYSA-N
XLogP1.99
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 106207109
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 103491146
4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate
CID 81479999

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate (CID 103491243) is 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate is CCOCC(C)OC(=O)c1cc(S(N)(=O)=O)cc(Br)c1C.
What is the InChIKey of 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate?
The InChIKey is RHBNCJNQSTZUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-4-19-7-8(2)20-13(16)11-5-10(21(15,17)18)6-12(14)9(11)3/h5-6,8H,4,7H2,1-3H3,(H2,15,17,18).
What are the key properties of 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate?
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate has a molecular weight of 380.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 103491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).