(2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C26H30F3NO4S — CID 144958317

About (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

(2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 144958317) has the molecular formula C26H30F3NO4S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 144958317
• Molecular Formula: C26H30F3NO4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• IUPAC Name: (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: C=C(CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C3CCCCC3)ccc2O1)OC
• InChI: InChI=1S/C26H30F3NO4S/c1-18(33-2)11-13-22-17-30(35(31,32)23-10-6-9-21(16-23)26(27,28)29)24-15-20(12-14-25(24)34-22)19-7-4-3-5-8-19/h6,9-10,12,14-16,19,22H,1,3-5,7-8,11,13,17H2,2H3/t22-/m0/s1
• InChIKey: QHQVZOMVZKICNS-QFIPXVFZSA-N
• XLogP: 6.65
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 144958317) is (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is C=C(CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C3CCCCC3)ccc2O1)OC.

What is the InChIKey of (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is QHQVZOMVZKICNS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30F3NO4S/c1-18(33-2)11-13-22-17-30(35(31,32)23-10-6-9-21(16-23)26(27,28)29)24-15-20(12-14-25(24)34-22)19-7-4-3-5-8-19/h6,9-10,12,14-16,19,22H,1,3-5,7-8,11,13,17H2,2H3/t22-/m0/s1.

What are the key properties of (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

(2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 509.59 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-cyclohexyl-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 144958317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).