4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline

C24H27NO2S — CID 157330811

IUPAC4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline
SMILESC[C@@H](CC1CC[C@@H](c2ccc(S(C)(=O)=O)cc2)C1)c1ccnc2ccccc12
InChIInChI=1S/C24H27NO2S/c1-17(22-13-14-25-24-6-4-3-5-23(22)24)15-18-7-8-20(16-18)19-9-11-21(12-10-19)28(2,26)27/h3-6,9-14,17-18,20H,7-8,15-16H2,1-2H3/t17-,18?,20+/m0/s1
InChIKeyBFGPCPZSMLVRRC-NKUTVCTDSA-N
MW393.55 g/mol
LogP5.72
Rot. Bonds5

About 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline

4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline (PubChem CID 157330811) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline.

Molecular Properties

Compound Name4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline
PubChem CID157330811
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline
SMILESC[C@@H](CC1CC[C@@H](c2ccc(S(C)(=O)=O)cc2)C1)c1ccnc2ccccc12
InChIInChI=1S/C24H27NO2S/c1-17(22-13-14-25-24-6-4-3-5-23(22)24)15-18-7-8-20(16-18)19-9-11-21(12-10-19)28(2,26)27/h3-6,9-14,17-18,20H,7-8,15-16H2,1-2H3/t17-,18?,20+/m0/s1
InChIKeyBFGPCPZSMLVRRC-NKUTVCTDSA-N
XLogP5.72
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline?
The IUPAC name of 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline (CID 157330811) is 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline.
What is the SMILES notation for 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline?
The canonical SMILES for 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline is C[C@@H](CC1CC[C@@H](c2ccc(S(C)(=O)=O)cc2)C1)c1ccnc2ccccc12.
What is the InChIKey of 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline?
The InChIKey is BFGPCPZSMLVRRC-NKUTVCTDSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-17(22-13-14-25-24-6-4-3-5-23(22)24)15-18-7-8-20(16-18)19-9-11-21(12-10-19)28(2,26)27/h3-6,9-14,17-18,20H,7-8,15-16H2,1-2H3/t17-,18?,20+/m0/s1.
What are the key properties of 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline?
4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline has a molecular weight of 393.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline is sourced from PubChem (CID 157330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).