(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C26H24Cl2F3N3O4S — CID 100610458

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100610458) has the molecular formula C26H24Cl2F3N3O4S and a molecular weight of 602.46 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
• PubChem CID: 100610458
• Molecular Formula: C26H24Cl2F3N3O4S
• Molecular Weight: 602.46 g/mol
• Exact Mass: 601.08
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H24Cl2F3N3O4S/c1-17(25(36)32-2)33(15-18-7-6-8-20(27)13-18)24(35)16-34(39(37,38)21-9-4-3-5-10-21)23-14-19(26(29,30)31)11-12-22(23)28/h3-14,17H,15-16H2,1-2H3,(H,32,36)/t17-/m0/s1
• InChIKey: YWQQNNJDAOYDBC-KRWDZBQOSA-N
• XLogP: 5.37
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.46
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 100610458) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

The InChIKey is YWQQNNJDAOYDBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24Cl2F3N3O4S/c1-17(25(36)32-2)33(15-18-7-6-8-20(27)13-18)24(35)16-34(39(37,38)21-9-4-3-5-10-21)23-14-19(26(29,30)31)11-12-22(23)28/h3-14,17H,15-16H2,1-2H3,(H,32,36)/t17-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 602.46 g/mol, XLogP of 5.37, 9 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)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100610458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).