N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide

C24H27Cl2N3O5S — CID 132736222

About N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide (PubChem CID 132736222) has the molecular formula C24H27Cl2N3O5S and a molecular weight of 540.47 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
• PubChem CID: 132736222
• Molecular Formula: C24H27Cl2N3O5S
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C24H27Cl2N3O5S/c1-4-15(2)27-23(31)16(3)28(14-17-9-10-19(25)20(26)13-17)22(30)11-12-29-24(32)18-7-5-6-8-21(18)35(29,33)34/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,31)
• InChIKey: MLFBPUXAFPXSLE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide (CID 132736222) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide.

What is the SMILES notation for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

The InChIKey is MLFBPUXAFPXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5S/c1-4-15(2)27-23(31)16(3)28(14-17-9-10-19(25)20(26)13-17)22(30)11-12-29-24(32)18-7-5-6-8-21(18)35(29,33)34/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,31).

What are the key properties of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide has a molecular weight of 540.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide is sourced from PubChem (CID 132736222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).