propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate

C13H13BrFN3O3S — CID 139689375

IUPACpropyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Br
InChIInChI=1S/C13H13BrFN3O3S/c1-3-4-21-13(20)7(2)22-11-5-8(12(19)17-18-16)10(15)6-9(11)14/h5-7H,3-4H2,1-2H3
InChIKeyCIGROBDXEHTRGJ-UHFFFAOYSA-N
MW390.23 g/mol
LogP4.47
Rot. Bonds6

About propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate

propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689375) has the molecular formula C13H13BrFN3O3S and a molecular weight of 390.23 g/mol. Its IUPAC name is propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689375
Molecular FormulaC13H13BrFN3O3S
Molecular Weight390.23 g/mol
Exact Mass388.98
IUPAC Namepropyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Br
InChIInChI=1S/C13H13BrFN3O3S/c1-3-4-21-13(20)7(2)22-11-5-8(12(19)17-18-16)10(15)6-9(11)14/h5-7H,3-4H2,1-2H3
InChIKeyCIGROBDXEHTRGJ-UHFFFAOYSA-N
XLogP4.47
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689416
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate (CID 139689375) is propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate is CCCOC(=O)C(C)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Br.
What is the InChIKey of propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is CIGROBDXEHTRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O3S/c1-3-4-21-13(20)7(2)22-11-5-8(12(19)17-18-16)10(15)6-9(11)14/h5-7H,3-4H2,1-2H3.
What are the key properties of propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate?
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 390.23 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).