butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate

C18H25ClFNO3S — CID 139690087

IUPACbutyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCCCOC(=O)C(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(C)C
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-8-24-18(23)17(11(3)4)25-15-10-14(21-16(22)6-2)13(20)9-12(15)19/h9-11,17H,5-8H2,1-4H3,(H,21,22)
InChIKeyHUDNATULBASLQO-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.29
Rot. Bonds9

About butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate

butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139690087) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139690087
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Namebutyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCCCOC(=O)C(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(C)C
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-8-24-18(23)17(11(3)4)25-15-10-14(21-16(22)6-2)13(20)9-12(15)19/h9-11,17H,5-8H2,1-4H3,(H,21,22)
InChIKeyHUDNATULBASLQO-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.29
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

methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139690087) is butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate is CCCCOC(=O)C(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(C)C.
What is the InChIKey of butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is HUDNATULBASLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-5-7-8-24-18(23)17(11(3)4)25-15-10-14(21-16(22)6-2)13(20)9-12(15)19/h9-11,17H,5-8H2,1-4H3,(H,21,22).
What are the key properties of butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 389.92 g/mol, XLogP of 5.29, 9 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-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139690087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).