3-methoxypropyl 3-bromo-5-sulfamoylbenzoate

C11H14BrNO5S — CID 65381235

IUPAC3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H14BrNO5S/c1-17-3-2-4-18-11(14)8-5-9(12)7-10(6-8)19(13,15)16/h5-7H,2-4H2,1H3,(H2,13,15,16)
InChIKeyJGVPNCYUPZKJAN-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.29
Rot. Bonds6

About 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate

3-methoxypropyl 3-bromo-5-sulfamoylbenzoate (PubChem CID 65381235) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
PubChem CID65381235
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H14BrNO5S/c1-17-3-2-4-18-11(14)8-5-9(12)7-10(6-8)19(13,15)16/h5-7H,2-4H2,1H3,(H2,13,15,16)
InChIKeyJGVPNCYUPZKJAN-UHFFFAOYSA-N
XLogP1.29
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.29
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-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65382042
3-bromo-N-ethyl-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65386871
3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
CID 107101090
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
3-bromo-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65375571
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
butyl 4-sulfamoylbenzoate
CID 23274639

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate?
The IUPAC name of 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate (CID 65381235) is 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate?
The canonical SMILES for 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate is COCCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate?
The InChIKey is JGVPNCYUPZKJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-17-3-2-4-18-11(14)8-5-9(12)7-10(6-8)19(13,15)16/h5-7H,2-4H2,1H3,(H2,13,15,16).
What are the key properties of 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate?
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate has a molecular weight of 352.21 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 65381235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).