(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C24H31Cl2N3O5S — CID 100600323

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100600323) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100600323
• Molecular Formula: C24H31Cl2N3O5S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.14
• IUPAC Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C24H31Cl2N3O5S/c1-5-14-27-24(31)20(6-2)28(15-17-18(25)10-9-11-19(17)26)23(30)16-29(35(4,32)33)21-12-7-8-13-22(21)34-3/h7-13,20H,5-6,14-16H2,1-4H3,(H,27,31)/t20-/m0/s1
• InChIKey: WOBVQQFWOMPIOY-FQEVSTJZSA-N
• XLogP: 4.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100600323) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is WOBVQQFWOMPIOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-5-14-27-24(31)20(6-2)28(15-17-18(25)10-9-11-19(17)26)23(30)16-29(35(4,32)33)21-12-7-8-13-22(21)34-3/h7-13,20H,5-6,14-16H2,1-4H3,(H,27,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 544.50 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100600323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).