butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate

C19H27ClFNO3S — CID 139701306

IUPACbutyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(NC(=O)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C19H27ClFNO3S/c1-6-8-9-25-17(23)15(7-2)26-16-11-14(13(21)10-12(16)20)22-18(24)19(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,22,24)
InChIKeySRAPAMWWUXZLSK-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.68
Rot. Bonds8

About butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate

butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate (PubChem CID 139701306) has the molecular formula C19H27ClFNO3S and a molecular weight of 403.95 g/mol. Its IUPAC name is butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
PubChem CID139701306
Molecular FormulaC19H27ClFNO3S
Molecular Weight403.95 g/mol
Exact Mass403.14
IUPAC Namebutyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(NC(=O)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C19H27ClFNO3S/c1-6-8-9-25-17(23)15(7-2)26-16-11-14(13(21)10-12(16)20)22-18(24)19(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,22,24)
InChIKeySRAPAMWWUXZLSK-UHFFFAOYSA-N
XLogP5.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.68
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

butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate?
The IUPAC name of butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate (CID 139701306) is butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate.
What is the SMILES notation for butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate?
The canonical SMILES for butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate is CCCCOC(=O)C(CC)Sc1cc(NC(=O)C(C)(C)C)c(F)cc1Cl.
What is the InChIKey of butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate?
The InChIKey is SRAPAMWWUXZLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFNO3S/c1-6-8-9-25-17(23)15(7-2)26-16-11-14(13(21)10-12(16)20)22-18(24)19(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,22,24).
What are the key properties of butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate?
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate has a molecular weight of 403.95 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate is sourced from PubChem (CID 139701306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).