6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one

About 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one (PubChem CID 144958526) has the molecular formula C31H32ClF4N3O4S and a molecular weight of 654.13 g/mol. Its IUPAC name is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name	6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one
PubChem CID	144958526
Molecular Formula	C31H32ClF4N3O4S
Molecular Weight	654.13 g/mol
Exact Mass	653.17
IUPAC Name	6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one
SMILES	C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CCC(=O)N1CCNCC1
InChI	InChI=1S/C24H18ClF4NO3S.C7H14N2O/c1-15(23-19(25)6-3-7-20(23)26)12-16-8-9-22-21(13-16)30(10-11-33-22)34(31,32)18-5-2-4-17(14-18)24(27,28)29;1-2-7(10)9-5-3-8-4-6-9/h2-9,12-14H,10-11H2,1H3;8H,2-6H2,1H3/b15-12+;
InChIKey	DFULZBVSUIZKMI-JRUHLWALSA-N
XLogP	6.47
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one?

The IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one (CID 144958526) is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one.

What is the SMILES notation for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one?

The canonical SMILES for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CCC(=O)N1CCNCC1.

What is the InChIKey of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one?

The InChIKey is DFULZBVSUIZKMI-JRUHLWALSA-N. The full InChI is InChI=1S/C24H18ClF4NO3S.C7H14N2O/c1-15(23-19(25)6-3-7-20(23)26)12-16-8-9-22-21(13-16)30(10-11-33-22)34(31,32)18-5-2-4-17(14-18)24(27,28)29;1-2-7(10)9-5-3-8-4-6-9/h2-9,12-14H,10-11H2,1H3;8H,2-6H2,1H3/b15-12+;.

What are the key properties of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one?

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one has a molecular weight of 654.13 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 144958526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).