8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C31H32FNO6S3 — CID 10211390

IUPAC8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C31H32FNO6S3/c1-30(2,41(4,36)37)25-18-23-9-6-16-33-29(23)28(19-25)22-8-5-7-21(17-22)20-31(32,42(38,39)27-14-15-27)24-10-12-26(13-11-24)40(3,34)35/h5-13,16-19,27H,14-15,20H2,1-4H3
InChIKeyALYHHAAECIOHDF-UHFFFAOYSA-N
MW629.80 g/mol
LogP5.53
Rot. Bonds9

About 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10211390) has the molecular formula C31H32FNO6S3 and a molecular weight of 629.80 g/mol. Its IUPAC name is 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10211390
Molecular FormulaC31H32FNO6S3
Molecular Weight629.80 g/mol
Exact Mass629.14
IUPAC Name8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C31H32FNO6S3/c1-30(2,41(4,36)37)25-18-23-9-6-16-33-29(23)28(19-25)22-8-5-7-21(17-22)20-31(32,42(38,39)27-14-15-27)24-10-12-26(13-11-24)40(3,34)35/h5-13,16-19,27H,14-15,20H2,1-4H3
InChIKeyALYHHAAECIOHDF-UHFFFAOYSA-N
XLogP5.53
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10211390) is 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is ALYHHAAECIOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO6S3/c1-30(2,41(4,36)37)25-18-23-9-6-16-33-29(23)28(19-25)22-8-5-7-21(17-22)20-31(32,42(38,39)27-14-15-27)24-10-12-26(13-11-24)40(3,34)35/h5-13,16-19,27H,14-15,20H2,1-4H3.
What are the key properties of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 629.80 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10211390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).