butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate

C17H23ClFNO3S — CID 139689436

IUPACbutyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
SMILESCCCCOC(=O)C(CCC)Sc1cc(NC(C)=O)c(F)cc1Cl
InChIInChI=1S/C17H23ClFNO3S/c1-4-6-8-23-17(22)15(7-5-2)24-16-10-14(20-11(3)21)13(19)9-12(16)18/h9-10,15H,4-8H2,1-3H3,(H,20,21)
InChIKeyLNJQNQTWXOMMGE-UHFFFAOYSA-N
MW375.89 g/mol
LogP5.04
Rot. Bonds9

About butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate

butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate (PubChem CID 139689436) has the molecular formula C17H23ClFNO3S and a molecular weight of 375.89 g/mol. Its IUPAC name is butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namebutyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
PubChem CID139689436
Molecular FormulaC17H23ClFNO3S
Molecular Weight375.89 g/mol
Exact Mass375.11
IUPAC Namebutyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
SMILESCCCCOC(=O)C(CCC)Sc1cc(NC(C)=O)c(F)cc1Cl
InChIInChI=1S/C17H23ClFNO3S/c1-4-6-8-23-17(22)15(7-5-2)24-16-10-14(20-11(3)21)13(19)9-12(16)18/h9-10,15H,4-8H2,1-3H3,(H,20,21)
InChIKeyLNJQNQTWXOMMGE-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454496
2-(5-Acetamido-2-chloro-4-fluorophenyl)sulfanylacetic acid
CID 13563755
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 15136932
Propyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906725
Ethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906732
Propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906733
Butyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906734
Ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906739
Propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906740
Butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906742
Pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906743
Pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328274

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate (CID 139689436) is butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate is CCCCOC(=O)C(CCC)Sc1cc(NC(C)=O)c(F)cc1Cl.
What is the InChIKey of butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The InChIKey is LNJQNQTWXOMMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3S/c1-4-6-8-23-17(22)15(7-5-2)24-16-10-14(20-11(3)21)13(19)9-12(16)18/h9-10,15H,4-8H2,1-3H3,(H,20,21).
What are the key properties of butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate?
butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate has a molecular weight of 375.89 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).