butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate

C21H31ClFNO3S — CID 139701345

IUPACbutyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
SMILESCCCCCC(=O)Nc1cc(SC(CCC)C(=O)OCCCC)c(Cl)cc1F
InChIInChI=1S/C21H31ClFNO3S/c1-4-7-9-11-20(25)24-17-14-19(15(22)13-16(17)23)28-18(10-6-3)21(26)27-12-8-5-2/h13-14,18H,4-12H2,1-3H3,(H,24,25)
InChIKeyOFRASWOVPJMFAI-UHFFFAOYSA-N
MW432.00 g/mol
LogP6.60
Rot. Bonds13

About butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate

butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139701345) has the molecular formula C21H31ClFNO3S and a molecular weight of 432.00 g/mol. Its IUPAC name is butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namebutyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
PubChem CID139701345
Molecular FormulaC21H31ClFNO3S
Molecular Weight432.00 g/mol
Exact Mass431.17
IUPAC Namebutyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
SMILESCCCCCC(=O)Nc1cc(SC(CCC)C(=O)OCCCC)c(Cl)cc1F
InChIInChI=1S/C21H31ClFNO3S/c1-4-7-9-11-20(25)24-17-14-19(15(22)13-16(17)23)28-18(10-6-3)21(26)27-12-8-5-2/h13-14,18H,4-12H2,1-3H3,(H,24,25)
InChIKeyOFRASWOVPJMFAI-UHFFFAOYSA-N
XLogP6.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.00
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate 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

methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate (CID 139701345) is butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate is CCCCCC(=O)Nc1cc(SC(CCC)C(=O)OCCCC)c(Cl)cc1F.
What is the InChIKey of butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is OFRASWOVPJMFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFNO3S/c1-4-7-9-11-20(25)24-17-14-19(15(22)13-16(17)23)28-18(10-6-3)21(26)27-12-8-5-2/h13-14,18H,4-12H2,1-3H3,(H,24,25).
What are the key properties of butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate?
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 432.00 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139701345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).