butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate

C18H25ClFNO3S — CID 139701680

IUPACbutan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
SMILESCCC(C)OC(=O)C(C)Sc1cc(NC(=O)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3S/c1-7-10(2)24-16(22)11(3)25-15-9-14(13(20)8-12(15)19)21-17(23)18(4,5)6/h8-11H,7H2,1-6H3,(H,21,23)
InChIKeyGLDWOWAQHORPOZ-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.29
Rot. Bonds6

About butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate

butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate (PubChem CID 139701680) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
PubChem CID139701680
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Namebutan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
SMILESCCC(C)OC(=O)C(C)Sc1cc(NC(=O)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3S/c1-7-10(2)24-16(22)11(3)25-15-9-14(13(20)8-12(15)19)21-17(23)18(4,5)6/h8-11H,7H2,1-6H3,(H,21,23)
InChIKeyGLDWOWAQHORPOZ-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate with MolForge

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Related Compounds

butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate?
The IUPAC name of butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate (CID 139701680) is butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate.
What is the SMILES notation for butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate?
The canonical SMILES for butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate is CCC(C)OC(=O)C(C)Sc1cc(NC(=O)C(C)(C)C)c(F)cc1Cl.
What is the InChIKey of butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate?
The InChIKey is GLDWOWAQHORPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-7-10(2)24-16(22)11(3)25-15-9-14(13(20)8-12(15)19)21-17(23)18(4,5)6/h8-11H,7H2,1-6H3,(H,21,23).
What are the key properties of butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate?
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate has a molecular weight of 389.92 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate is sourced from PubChem (CID 139701680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).