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

C21H15ClF3NO3S — CID 145207651

IUPAC6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C21H15ClF3NO3S/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/h1-8,11-13H,9-10H2
InChIKeyBTOCDEHCKUTJJP-UHFFFAOYSA-N
MW453.87 g/mol
LogP5.61
Rot. Bonds3

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

6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207651) has the molecular formula C21H15ClF3NO3S and a molecular weight of 453.87 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID145207651
Molecular FormulaC21H15ClF3NO3S
Molecular Weight453.87 g/mol
Exact Mass453.04
IUPAC Name6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C21H15ClF3NO3S/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/h1-8,11-13H,9-10H2
InChIKeyBTOCDEHCKUTJJP-UHFFFAOYSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol
CID 145207650
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991231
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207620
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
CID 166991475
6-(1-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991177
6-bromo-7-chloro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991183
N-methyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991352
6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207637

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145207651) is 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is 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?
The InChIKey is BTOCDEHCKUTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO3S/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/h1-8,11-13H,9-10H2.
What are the key properties of 6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 453.87 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 145207651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).