2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate

C18H29Cl3N4O6S — CID 123190537

About 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123190537) has the molecular formula C18H29Cl3N4O6S and a molecular weight of 535.88 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123190537
• Molecular Formula: C18H29Cl3N4O6S
• Molecular Weight: 535.88 g/mol
• Exact Mass: 534.09
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=CCS(=O)(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C
• InChI: InChI=1S/C18H29Cl3N4O6S/c1-5-9-32(29,30)24-14(11(2)3)15(26)22-12(4)16(27)25-8-6-7-13(23-25)17(28)31-10-18(19,20)21/h5,11-14,23-24H,1,6-10H2,2-4H3,(H,22,26)
• InChIKey: JGYRFCGTZHJMKZ-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123190537) is 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate is C=CCS(=O)(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is JGYRFCGTZHJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl3N4O6S/c1-5-9-32(29,30)24-14(11(2)3)15(26)22-12(4)16(27)25-8-6-7-13(23-25)17(28)31-10-18(19,20)21/h5,11-14,23-24H,1,6-10H2,2-4H3,(H,22,26).

What are the key properties of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 535.88 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123190537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).