butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

C19H27ClFNO3S — CID 139690257

IUPACbutan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(C)C
InChIInChI=1S/C19H27ClFNO3S/c1-7-12(6)25-19(24)17(10(2)3)26-16-9-15(14(21)8-13(16)20)22-18(23)11(4)5/h8-12,17H,7H2,1-6H3,(H,22,23)
InChIKeyPRTBJEIWILBBJI-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.53
Rot. Bonds8

About butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139690257) has the molecular formula C19H27ClFNO3S and a molecular weight of 403.95 g/mol. Its IUPAC name is butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139690257
Molecular FormulaC19H27ClFNO3S
Molecular Weight403.95 g/mol
Exact Mass403.14
IUPAC Namebutan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(C)C
InChIInChI=1S/C19H27ClFNO3S/c1-7-12(6)25-19(24)17(10(2)3)26-16-9-15(14(21)8-13(16)20)22-18(23)11(4)5/h8-12,17H,7H2,1-6H3,(H,22,23)
InChIKeyPRTBJEIWILBBJI-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate 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

butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680
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
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139690257) is butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is CCC(C)OC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(C)C.
What is the InChIKey of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is PRTBJEIWILBBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFNO3S/c1-7-12(6)25-19(24)17(10(2)3)26-16-9-15(14(21)8-13(16)20)22-18(23)11(4)5/h8-12,17H,7H2,1-6H3,(H,22,23).
What are the key properties of butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 403.95 g/mol, XLogP of 5.53, 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]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139690257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).