(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide

C29H33Cl2N3O4S — CID 100650368

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100650368) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100650368
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-4-21(3)32-29(36)26(5-2)33(19-22-12-8-6-9-13-22)28(35)20-34(27-18-23(30)16-17-25(27)31)39(37,38)24-14-10-7-11-15-24/h6-18,21,26H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,26-/m1/s1
• InChIKey: SNLRKVGBYIPHPX-QFQXNSOFSA-N
• XLogP: 5.91
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide (CID 100650368) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is SNLRKVGBYIPHPX-QFQXNSOFSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-4-21(3)32-29(36)26(5-2)33(19-22-12-8-6-9-13-22)28(35)20-34(27-18-23(30)16-17-25(27)31)39(37,38)24-14-10-7-11-15-24/h6-18,21,26H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,26-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 590.57 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100650368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).