(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37Cl2N3O4S — CID 100746343

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100746343) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 100746343
• Molecular Formula: C35H37Cl2N3O4S
• Molecular Weight: 666.67 g/mol
• Exact Mass: 665.19
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C35H37Cl2N3O4S/c1-25(2)22-38-35(42)33(18-27-12-6-4-7-13-27)39(23-28-14-10-11-26(3)17-28)34(41)24-40(31-20-29(36)19-30(37)21-31)45(43,44)32-15-8-5-9-16-32/h4-17,19-21,25,33H,18,22-24H2,1-3H3,(H,38,42)/t33-/m0/s1
• InChIKey: CKOXEVPYCNOIKW-XIFFEERXSA-N
• XLogP: 6.91
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100746343) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is CKOXEVPYCNOIKW-XIFFEERXSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-25(2)22-38-35(42)33(18-27-12-6-4-7-13-27)39(23-28-14-10-11-26(3)17-28)34(41)24-40(31-20-29(36)19-30(37)21-31)45(43,44)32-15-8-5-9-16-32/h4-17,19-21,25,33H,18,22-24H2,1-3H3,(H,38,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 6.91, 13 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)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100746343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).