1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one

C32H24F9NO4S2 — CID 162108216

IUPAC1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)CC(c1ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc1)(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C32H24F9NO4S2/c1-18(43)15-28-42-26-13-14-29(16-27(26)47-28,48(44,45)22-11-9-21(33)10-12-22)19-5-7-20(8-6-19)30(31(36,37)38,32(39,40)41)46-17-23-24(34)3-2-4-25(23)35/h2-12H,13-17H2,1H3
InChIKeyZFUGADLUUBHNHJ-UHFFFAOYSA-N
MW721.66 g/mol
LogP8.09
Rot. Bonds9

About 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one

1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one (PubChem CID 162108216) has the molecular formula C32H24F9NO4S2 and a molecular weight of 721.66 g/mol. Its IUPAC name is 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one
PubChem CID162108216
Molecular FormulaC32H24F9NO4S2
Molecular Weight721.66 g/mol
Exact Mass721.10
IUPAC Name1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)CC(c1ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc1)(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C32H24F9NO4S2/c1-18(43)15-28-42-26-13-14-29(16-27(26)47-28,48(44,45)22-11-9-21(33)10-12-22)19-5-7-20(8-6-19)30(31(36,37)38,32(39,40)41)46-17-23-24(34)3-2-4-25(23)35/h2-12H,13-17H2,1H3
InChIKeyZFUGADLUUBHNHJ-UHFFFAOYSA-N
XLogP8.09
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one?
The IUPAC name of 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one (CID 162108216) is 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one is CC(=O)Cc1nc2c(s1)CC(c1ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc1)(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one?
The InChIKey is ZFUGADLUUBHNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F9NO4S2/c1-18(43)15-28-42-26-13-14-29(16-27(26)47-28,48(44,45)22-11-9-21(33)10-12-22)19-5-7-20(8-6-19)30(31(36,37)38,32(39,40)41)46-17-23-24(34)3-2-4-25(23)35/h2-12H,13-17H2,1H3.
What are the key properties of 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one?
1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one has a molecular weight of 721.66 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6-(4-fluorophenyl)sulfonyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl]propan-2-one is sourced from PubChem (CID 162108216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).