N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide

C23H20ClF3N4O4S — CID 166633459

About N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide

N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide (PubChem CID 166633459) has the molecular formula C23H20ClF3N4O4S and a molecular weight of 540.95 g/mol. Its IUPAC name is N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide
• PubChem CID: 166633459
• Molecular Formula: C23H20ClF3N4O4S
• Molecular Weight: 540.95 g/mol
• Exact Mass: 540.08
• IUPAC Name: N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide
• SMILES: C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H20ClF3N4O4S/c1-13(21(32)30-17-8-9-19(24)18(11-17)23(25,26)27)29-22(33)15-5-3-14(4-6-15)16-7-10-20(28-12-16)31-36(2,34)35/h3-13H,1-2H3,(H,28,31)(H,29,33)(H,30,32)/t13-/m0/s1
• InChIKey: XUUFFPIEAZAIQW-ZDUSSCGKSA-N
• XLogP: 4.55
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.95
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide?

The IUPAC name of N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide (CID 166633459) is N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide.

What is the SMILES notation for N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide?

The canonical SMILES for N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide is C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide?

The InChIKey is XUUFFPIEAZAIQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S/c1-13(21(32)30-17-8-9-19(24)18(11-17)23(25,26)27)29-22(33)15-5-3-14(4-6-15)16-7-10-20(28-12-16)31-36(2,34)35/h3-13H,1-2H3,(H,28,31)(H,29,33)(H,30,32)/t13-/m0/s1.

What are the key properties of N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide?

N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide has a molecular weight of 540.95 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide is sourced from PubChem (CID 166633459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).