N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C19H16Cl3N3O5S — CID 1192099

About N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1192099) has the molecular formula C19H16Cl3N3O5S and a molecular weight of 504.78 g/mol. Its IUPAC name is N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
• PubChem CID: 1192099
• Molecular Formula: C19H16Cl3N3O5S
• Molecular Weight: 504.78 g/mol
• Exact Mass: 502.99
• IUPAC Name: N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
• SMILES: CC(=O)c1cccc(N[C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)c1
• InChI: InChI=1S/C19H16Cl3N3O5S/c1-11(26)12-5-4-6-13(9-12)23-18(19(20,21)22)24-16(27)10-25-17(28)14-7-2-3-8-15(14)31(25,29)30/h2-9,18,23H,10H2,1H3,(H,24,27)/t18-/m1/s1
• InChIKey: JJCGDYMYRSCXIQ-GOSISDBHSA-N
• XLogP: 2.96
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.78
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1192099) is N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CC(=O)c1cccc(N[C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)c1.

What is the InChIKey of N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

The InChIKey is JJCGDYMYRSCXIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16Cl3N3O5S/c1-11(26)12-5-4-6-13(9-12)23-18(19(20,21)22)24-16(27)10-25-17(28)14-7-2-3-8-15(14)31(25,29)30/h2-9,18,23H,10H2,1H3,(H,24,27)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 504.78 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1192099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).