1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

C32H32FNO5S2 — CID 10232249

IUPAC1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCC(C)(c1cc(-c2cccc(CC(F)(C(=O)C3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H32FNO5S2/c1-31(2,41(4,38)39)26-18-24-9-6-16-34-29(24)28(19-26)23-8-5-7-21(17-23)20-32(33,30(35)22-10-11-22)25-12-14-27(15-13-25)40(3,36)37/h5-9,12-19,22H,10-11,20H2,1-4H3
InChIKeyMTTKIUXUQVQTOM-UHFFFAOYSA-N
MW593.74 g/mol
LogP5.97
Rot. Bonds9

About 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (PubChem CID 10232249) has the molecular formula C32H32FNO5S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
PubChem CID10232249
Molecular FormulaC32H32FNO5S2
Molecular Weight593.74 g/mol
Exact Mass593.17
IUPAC Name1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCC(C)(c1cc(-c2cccc(CC(F)(C(=O)C3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H32FNO5S2/c1-31(2,41(4,38)39)26-18-24-9-6-16-34-29(24)28(19-26)23-8-5-7-21(17-23)20-32(33,30(35)22-10-11-22)25-12-14-27(15-13-25)40(3,36)37/h5-9,12-19,22H,10-11,20H2,1-4H3
InChIKeyMTTKIUXUQVQTOM-UHFFFAOYSA-N
XLogP5.97
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The IUPAC name of 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (CID 10232249) is 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The canonical SMILES for 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is CC(C)(c1cc(-c2cccc(CC(F)(C(=O)C3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The InChIKey is MTTKIUXUQVQTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FNO5S2/c1-31(2,41(4,38)39)26-18-24-9-6-16-34-29(24)28(19-26)23-8-5-7-21(17-23)20-32(33,30(35)22-10-11-22)25-12-14-27(15-13-25)40(3,36)37/h5-9,12-19,22H,10-11,20H2,1-4H3.
What are the key properties of 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one has a molecular weight of 593.74 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is sourced from PubChem (CID 10232249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).