6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol

C24H23ClF3NO4S — CID 145207650

About 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol

6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol (PubChem CID 145207650) has the molecular formula C24H23ClF3NO4S and a molecular weight of 513.97 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol
• PubChem CID: 145207650
• Molecular Formula: C24H23ClF3NO4S
• Molecular Weight: 513.97 g/mol
• Exact Mass: 513.10
• IUPAC Name: 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol
• SMILES: CCCO.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(Cl)c3)cc21
• InChI: InChI=1S/C21H15ClF3NO3S.C3H8O/c22-17-5-1-3-14(11-17)15-7-8-20-19(12-15)26(9-10-29-20)30(27,28)18-6-2-4-16(13-18)21(23,24)25;1-2-3-4/h1-8,11-13H,9-10H2;4H,2-3H2,1H3
• InChIKey: JSIARRVOQJXGJJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.97
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol?

The IUPAC name of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol (CID 145207650) is 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol.

What is the SMILES notation for 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol?

The canonical SMILES for 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol is CCCO.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(Cl)c3)cc21.

What is the InChIKey of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol?

The InChIKey is JSIARRVOQJXGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO3S.C3H8O/c22-17-5-1-3-14(11-17)15-7-8-20-19(12-15)26(9-10-29-20)30(27,28)18-6-2-4-16(13-18)21(23,24)25;1-2-3-4/h1-8,11-13H,9-10H2;4H,2-3H2,1H3.

What are the key properties of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol?

6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol has a molecular weight of 513.97 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol is sourced from PubChem (CID 145207650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).