2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate

C13H18BrNO5S — CID 81480042

IUPAC2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
SMILESCCCOCCOC(=O)c1cc(Br)c(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18BrNO5S/c1-3-4-19-5-6-20-13(16)10-7-11(14)9(2)12(8-10)21(15,17)18/h7-8H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyFWIQKGLOHOTCJD-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.99
Rot. Bonds7

About 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate

2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate (PubChem CID 81480042) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
PubChem CID81480042
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
SMILESCCCOCCOC(=O)c1cc(Br)c(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18BrNO5S/c1-3-4-19-5-6-20-13(16)10-7-11(14)9(2)12(8-10)21(15,17)18/h7-8H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyFWIQKGLOHOTCJD-UHFFFAOYSA-N
XLogP1.99
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
2-ethoxyethyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65381249
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 11705792
3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
CID 81488626
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
3-bromo-N-hexyl-4-methyl-5-sulfamoylbenzamide
CID 81479870
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate (CID 81480042) is 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate is CCCOCCOC(=O)c1cc(Br)c(C)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate?
The InChIKey is FWIQKGLOHOTCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-3-4-19-5-6-20-13(16)10-7-11(14)9(2)12(8-10)21(15,17)18/h7-8H,3-6H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate?
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate has a molecular weight of 380.26 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 81480042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).