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

C32H37NO5S2 — CID 45484534

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

2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol (PubChem CID 45484534) has the molecular formula C32H37NO5S2 and a molecular weight of 579.78 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol
• PubChem CID: 45484534
• Molecular Formula: C32H37NO5S2
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol
• SMILES: CC(C)(CO)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H37NO5S2/c1-31(2,21-34)29(23-12-14-27(15-13-23)39(5,35)36)18-22-9-7-10-24(17-22)28-20-26(32(3,4)40(6,37)38)19-25-11-8-16-33-30(25)28/h7-17,19-20,29,34H,18,21H2,1-6H3
• InChIKey: ZKJSUXYYCBKKHN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol?

The IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol (CID 45484534) is 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol.

What is the SMILES notation for 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol?

The canonical SMILES for 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol is CC(C)(CO)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol?

The InChIKey is ZKJSUXYYCBKKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5S2/c1-31(2,21-34)29(23-12-14-27(15-13-23)39(5,35)36)18-22-9-7-10-24(17-22)28-20-26(32(3,4)40(6,37)38)19-25-11-8-16-33-30(25)28/h7-17,19-20,29,34H,18,21H2,1-6H3.

What are the key properties of 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol?

2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol has a molecular weight of 579.78 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-1-ol is sourced from PubChem (CID 45484534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).