(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H33Cl2N3O4S — CID 125048332

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125048332) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125048332
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1C
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-19(2)32-29(36)22(5)33(17-23-14-15-25(30)26(31)16-23)28(35)18-34(27-13-9-10-20(3)21(27)4)39(37,38)24-11-7-6-8-12-24/h6-16,19,22H,17-18H2,1-5H3,(H,32,36)/t22-/m1/s1
• InChIKey: LOUDDGYEWCEZHF-JOCHJYFZSA-N
• XLogP: 5.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125048332) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1C.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is LOUDDGYEWCEZHF-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-19(2)32-29(36)22(5)33(17-23-14-15-25(30)26(31)16-23)28(35)18-34(27-13-9-10-20(3)21(27)4)39(37,38)24-11-7-6-8-12-24/h6-16,19,22H,17-18H2,1-5H3,(H,32,36)/t22-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.75, 10 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)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125048332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).