(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide

C23H26ClF2N3O4S — CID 25452311

About (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide

(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide (PubChem CID 25452311) has the molecular formula C23H26ClF2N3O4S and a molecular weight of 513.99 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
• PubChem CID: 25452311
• Molecular Formula: C23H26ClF2N3O4S
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
• SMILES: C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H26ClF2N3O4S/c1-14(22(32)28-23(2,3)4)29(17-9-10-19(26)18(24)11-17)21(31)13-34(33)12-20(30)27-16-7-5-15(25)6-8-16/h5-11,14H,12-13H2,1-4H3,(H,27,30)(H,28,32)/t14-,34-/m1/s1
• InChIKey: XACCVNWCEGDFLY-JBIJDGJZSA-N
• XLogP: 3.64
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?

The IUPAC name of (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide (CID 25452311) is (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide is C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?

The InChIKey is XACCVNWCEGDFLY-JBIJDGJZSA-N. The full InChI is InChI=1S/C23H26ClF2N3O4S/c1-14(22(32)28-23(2,3)4)29(17-9-10-19(26)18(24)11-17)21(31)13-34(33)12-20(30)27-16-7-5-15(25)6-8-16/h5-11,14H,12-13H2,1-4H3,(H,27,30)(H,28,32)/t14-,34-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?

(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide has a molecular weight of 513.99 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide is sourced from PubChem (CID 25452311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).