ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate

C14H15ClFN3O3S — CID 139689416

IUPACethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl)C(C)C
InChIInChI=1S/C14H15ClFN3O3S/c1-4-22-14(21)12(7(2)3)23-11-5-8(13(20)18-19-17)10(16)6-9(11)15/h5-7,12H,4H2,1-3H3
InChIKeyCNPJRVSLSYNGNP-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.61
Rot. Bonds6

About ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate

ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689416) has the molecular formula C14H15ClFN3O3S and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689416
Molecular FormulaC14H15ClFN3O3S
Molecular Weight359.81 g/mol
Exact Mass359.05
IUPAC Nameethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl)C(C)C
InChIInChI=1S/C14H15ClFN3O3S/c1-4-22-14(21)12(7(2)3)23-11-5-8(13(20)18-19-17)10(16)6-9(11)15/h5-7,12H,4H2,1-3H3
InChIKeyCNPJRVSLSYNGNP-UHFFFAOYSA-N
XLogP4.61
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.61
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

S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
CID 139701223
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689331
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689416) is ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate is CCOC(=O)C(Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl)C(C)C.
What is the InChIKey of ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is CNPJRVSLSYNGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O3S/c1-4-22-14(21)12(7(2)3)23-11-5-8(13(20)18-19-17)10(16)6-9(11)15/h5-7,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 359.81 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).