3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate

C11H13BrFNO5S — CID 65382042

IUPAC3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(F)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13BrFNO5S/c1-18-3-2-4-19-11(15)7-5-8(13)10(12)9(6-7)20(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyJPNVXHLVTLZPAL-UHFFFAOYSA-N
MW370.20 g/mol
LogP1.43
Rot. Bonds6

About 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate

3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate (PubChem CID 65382042) has the molecular formula C11H13BrFNO5S and a molecular weight of 370.20 g/mol. Its IUPAC name is 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
PubChem CID65382042
Molecular FormulaC11H13BrFNO5S
Molecular Weight370.20 g/mol
Exact Mass368.97
IUPAC Name3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(F)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13BrFNO5S/c1-18-3-2-4-19-11(15)7-5-8(13)10(12)9(6-7)20(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyJPNVXHLVTLZPAL-UHFFFAOYSA-N
XLogP1.43
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 51.43
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

3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65380255
2-ethoxyethyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65381249
3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
CID 65398099
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
4-bromo-N-ethyl-3-fluoro-5-sulfamoylbenzamide
CID 65374812
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
4-bromo-3-fluoro-N-(3-methylpentan-3-yl)-5-sulfamoylbenzamide
CID 106331541
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
4-bromo-N-(cyclopropylmethyl)-3-fluoro-5-sulfamoylbenzamide
CID 65373308
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
4-bromo-3-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374272
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
The IUPAC name of 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate (CID 65382042) is 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate is COCCCOC(=O)c1cc(F)c(Br)c(S(N)(=O)=O)c1.
What is the InChIKey of 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
The InChIKey is JPNVXHLVTLZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO5S/c1-18-3-2-4-19-11(15)7-5-8(13)10(12)9(6-7)20(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17).
What are the key properties of 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate has a molecular weight of 370.20 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65382042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).