2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide

C24H28ClN3O5S — CID 132680824

About 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide

2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide (PubChem CID 132680824) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
• PubChem CID: 132680824
• Molecular Formula: C24H28ClN3O5S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C24H28ClN3O5S/c1-3-14-26-23(30)20(4-2)27(16-17-9-5-7-11-19(17)25)22(29)13-15-28-24(31)18-10-6-8-12-21(18)34(28,32)33/h5-12,20H,3-4,13-16H2,1-2H3,(H,26,30)
• InChIKey: JTYQIWZWWWZWQW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide (CID 132680824) is 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide?

The InChIKey is JTYQIWZWWWZWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-3-14-26-23(30)20(4-2)27(16-17-9-5-7-11-19(17)25)22(29)13-15-28-24(31)18-10-6-8-12-21(18)34(28,32)33/h5-12,20H,3-4,13-16H2,1-2H3,(H,26,30).

What are the key properties of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide?

2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide has a molecular weight of 506.02 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132680824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).