(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H32FN3O4S — CID 100656639

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100656639) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100656639
• Molecular Formula: C28H32FN3O4S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.21
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C28H32FN3O4S/c1-20(2)30-28(34)22(4)31(18-23-10-8-9-21(3)17-23)27(33)19-32(25-15-13-24(29)14-16-25)37(35,36)26-11-6-5-7-12-26/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m0/s1
• InChIKey: UTLTZIWUZMDCMI-QFIPXVFZSA-N
• XLogP: 4.27
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100656639) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is UTLTZIWUZMDCMI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-20(2)30-28(34)22(4)31(18-23-10-8-9-21(3)17-23)27(33)19-32(25-15-13-24(29)14-16-25)37(35,36)26-11-6-5-7-12-26/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 525.65 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100656639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).