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

C29H31NO5S2 — CID 10187078

IUPAC2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol
SMILESCC(C)(c1cc(-c2cccc(CC(CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H31NO5S2/c1-29(2,37(4,34)35)25-17-23-9-6-14-30-28(23)27(18-25)22-8-5-7-20(15-22)16-24(19-31)21-10-12-26(13-11-21)36(3,32)33/h5-15,17-18,24,31H,16,19H2,1-4H3
InChIKeyHKASZTPKFUJMFS-UHFFFAOYSA-N
MW537.70 g/mol
LogP4.90
Rot. Bonds8

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

2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol (PubChem CID 10187078) has the molecular formula C29H31NO5S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol
PubChem CID10187078
Molecular FormulaC29H31NO5S2
Molecular Weight537.70 g/mol
Exact Mass537.16
IUPAC Name2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol
SMILESCC(C)(c1cc(-c2cccc(CC(CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H31NO5S2/c1-29(2,37(4,34)35)25-17-23-9-6-14-30-28(23)27(18-25)22-8-5-7-20(15-22)16-24(19-31)21-10-12-26(13-11-21)36(3,32)33/h5-15,17-18,24,31H,16,19H2,1-4H3
InChIKeyHKASZTPKFUJMFS-UHFFFAOYSA-N
XLogP4.90
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol (CID 10187078) is 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol is CC(C)(c1cc(-c2cccc(CC(CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol?
The InChIKey is HKASZTPKFUJMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S2/c1-29(2,37(4,34)35)25-17-23-9-6-14-30-28(23)27(18-25)22-8-5-7-20(15-22)16-24(19-31)21-10-12-26(13-11-21)36(3,32)33/h5-15,17-18,24,31H,16,19H2,1-4H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol?
2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol has a molecular weight of 537.70 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol is sourced from PubChem (CID 10187078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).