(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C20H18F2N2O3S — CID 9138146

IUPAC(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18F2N2O3S/c1-11(2)16(24-18(26)14-5-3-4-6-15(14)19(24)27)17(25)23-12-7-9-13(10-8-12)28-20(21)22/h3-11,16,20H,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyDGKCDMJWPULLCS-INIZCTEOSA-N
MW404.44 g/mol
LogP4.26
Rot. Bonds6

About (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 9138146) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID9138146
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18F2N2O3S/c1-11(2)16(24-18(26)14-5-3-4-6-15(14)19(24)27)17(25)23-12-7-9-13(10-8-12)28-20(21)22/h3-11,16,20H,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyDGKCDMJWPULLCS-INIZCTEOSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 9138146) is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is DGKCDMJWPULLCS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-11(2)16(24-18(26)14-5-3-4-6-15(14)19(24)27)17(25)23-12-7-9-13(10-8-12)28-20(21)22/h3-11,16,20H,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 404.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 9138146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).