propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate

C10H11BrFNO4S — CID 65379597

IUPACpropyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1F
InChIInChI=1S/C10H11BrFNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)7(11)5-8(6)12/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyMNFGNUHHTZJTLA-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.80
Rot. Bonds4

About propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate

propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate (PubChem CID 65379597) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
PubChem CID65379597
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Namepropyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1F
InChIInChI=1S/C10H11BrFNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)7(11)5-8(6)12/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyMNFGNUHHTZJTLA-UHFFFAOYSA-N
XLogP1.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
4-bromo-N-ethyl-2-fluoro-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65388148
4-bromo-2-fluoro-N-methyl-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65388350
propyl 2,5-difluorobenzoate
CID 43416946
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
4-bromo-2-fluoro-N-(3-methylbutyl)-5-sulfamoylbenzamide
CID 65374809

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate (CID 65379597) is propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate is CCCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1F.
What is the InChIKey of propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
The InChIKey is MNFGNUHHTZJTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)7(11)5-8(6)12/h4-5H,2-3H2,1H3,(H2,13,15,16).
What are the key properties of propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate?
propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate has a molecular weight of 340.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65379597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).