[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate

C25H29ClF3N3O6S — CID 88935341

About [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate

[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate (PubChem CID 88935341) has the molecular formula C25H29ClF3N3O6S and a molecular weight of 592.04 g/mol. Its IUPAC name is [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate.

Molecular Properties

• Compound Name: [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate
• PubChem CID: 88935341
• Molecular Formula: C25H29ClF3N3O6S
• Molecular Weight: 592.04 g/mol
• Exact Mass: 591.14
• IUPAC Name: [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate
• SMILES: O=C(N[C@H](COC(=O)[C@H](CO)NCl)c1ccccc1)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H29ClF3N3O6S/c26-31-21(14-33)24(35)38-15-22(16-4-2-1-3-5-16)30-23(34)17-6-10-19(11-7-17)32-39(36,37)20-12-8-18(9-13-20)25(27,28)29/h1-5,8-9,12-13,17,19,21-22,31-33H,6-7,10-11,14-15H2,(H,30,34)/t17?,19?,21-,22+/m0/s1
• InChIKey: CPLBTDWKVMVZDN-JFHVBQFUSA-N
• XLogP: 3.05
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.04
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate?

The IUPAC name of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate (CID 88935341) is [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate.

What is the SMILES notation for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate?

The canonical SMILES for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate is O=C(N[C@H](COC(=O)[C@H](CO)NCl)c1ccccc1)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate?

The InChIKey is CPLBTDWKVMVZDN-JFHVBQFUSA-N. The full InChI is InChI=1S/C25H29ClF3N3O6S/c26-31-21(14-33)24(35)38-15-22(16-4-2-1-3-5-16)30-23(34)17-6-10-19(11-7-17)32-39(36,37)20-12-8-18(9-13-20)25(27,28)29/h1-5,8-9,12-13,17,19,21-22,31-33H,6-7,10-11,14-15H2,(H,30,34)/t17?,19?,21-,22+/m0/s1.

What are the key properties of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate?

[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate has a molecular weight of 592.04 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate is sourced from PubChem (CID 88935341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).