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

C31H33ClFNO6S3 — CID 52942937

IUPAC8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl
InChIInChI=1S/C31H32FNO6S3.ClH/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;1H
InChIKeyCTTUAILHZMSRJI-UHFFFAOYSA-N
MW666.26 g/mol
LogP5.95
Rot. Bonds9

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

8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride (PubChem CID 52942937) has the molecular formula C31H33ClFNO6S3 and a molecular weight of 666.26 g/mol. Its IUPAC name is 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride.

Molecular Properties

Compound Name8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride
PubChem CID52942937
Molecular FormulaC31H33ClFNO6S3
Molecular Weight666.26 g/mol
Exact Mass665.11
IUPAC Name8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl
InChIInChI=1S/C31H32FNO6S3.ClH/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;1H
InChIKeyCTTUAILHZMSRJI-UHFFFAOYSA-N
XLogP5.95
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.26
LogP ≤ 55.95
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;hydrochloride?
The IUPAC name of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride (CID 52942937) is 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride.
What is the SMILES notation for 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride?
The canonical SMILES for 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl.
What is the InChIKey of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride?
The InChIKey is CTTUAILHZMSRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO6S3.ClH/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;1H.
What are the key properties of 8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride?
8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;hydrochloride has a molecular weight of 666.26 g/mol, XLogP of 5.95, 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;hydrochloride is sourced from PubChem (CID 52942937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).