butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate

C18H25ClFNO3S — CID 139689631

IUPACbutan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(C)OC(=O)C(CC)Sc1cc(NC(=O)C(C)C)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3S/c1-6-11(5)24-18(23)15(7-2)25-16-9-14(13(20)8-12(16)19)21-17(22)10(3)4/h8-11,15H,6-7H2,1-5H3,(H,21,22)
InChIKeyVAYVZXDYXNGTQQ-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.29
Rot. Bonds8

About butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate

butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139689631) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
PubChem CID139689631
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Namebutan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
SMILESCCC(C)OC(=O)C(CC)Sc1cc(NC(=O)C(C)C)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3S/c1-6-11(5)24-18(23)15(7-2)25-16-9-14(13(20)8-12(16)19)21-17(22)10(3)4/h8-11,15H,6-7H2,1-5H3,(H,21,22)
InChIKeyVAYVZXDYXNGTQQ-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate with MolForge

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Related Compounds

butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate (CID 139689631) is butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate is CCC(C)OC(=O)C(CC)Sc1cc(NC(=O)C(C)C)c(F)cc1Cl.
What is the InChIKey of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is VAYVZXDYXNGTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-6-11(5)24-18(23)15(7-2)25-16-9-14(13(20)8-12(16)19)21-17(22)10(3)4/h8-11,15H,6-7H2,1-5H3,(H,21,22).
What are the key properties of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 389.92 g/mol, XLogP of 5.29, 8 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-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139689631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).