(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

C19H16F2N2O3S — CID 2711432

IUPAC(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cc(F)ccc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16F2N2O3S/c1-27-9-8-16(17(24)22-15-10-11(20)6-7-14(15)21)23-18(25)12-4-2-3-5-13(12)19(23)26/h2-7,10,16H,8-9H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeyIXJRLECOEKGROX-MRXNPFEDSA-N
MW390.41 g/mol
LogP3.32
Rot. Bonds6

About (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 2711432) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID2711432
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cc(F)ccc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16F2N2O3S/c1-27-9-8-16(17(24)22-15-10-11(20)6-7-14(15)21)23-18(25)12-4-2-3-5-13(12)19(23)26/h2-7,10,16H,8-9H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeyIXJRLECOEKGROX-MRXNPFEDSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide
CID 2397067
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (CID 2711432) is (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is CSCC[C@H](C(=O)Nc1cc(F)ccc1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is IXJRLECOEKGROX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-27-9-8-16(17(24)22-15-10-11(20)6-7-14(15)21)23-18(25)12-4-2-3-5-13(12)19(23)26/h2-7,10,16H,8-9H2,1H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 390.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2711432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).