(2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine

C23H28N2O3S — CID 129279955

IUPAC(2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1S(C)(=O)=O
InChIInChI=1S/C23H28N2O3S/c1-16(2)14-23(3,24)15-28-21-10-9-17(13-22(21)29(4,26)27)18-11-12-25-20-8-6-5-7-19(18)20/h5-13,16H,14-15,24H2,1-4H3/t23-/m0/s1
InChIKeyNOJOTLCVBXCQCU-QHCPKHFHSA-N
MW412.56 g/mol
LogP4.45
Rot. Bonds7

About (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine

(2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine (PubChem CID 129279955) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine
PubChem CID129279955
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1S(C)(=O)=O
InChIInChI=1S/C23H28N2O3S/c1-16(2)14-23(3,24)15-28-21-10-9-17(13-22(21)29(4,26)27)18-11-12-25-20-8-6-5-7-19(18)20/h5-13,16H,14-15,24H2,1-4H3/t23-/m0/s1
InChIKeyNOJOTLCVBXCQCU-QHCPKHFHSA-N
XLogP4.45
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine (CID 129279955) is (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1S(C)(=O)=O.
What is the InChIKey of (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine?
The InChIKey is NOJOTLCVBXCQCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-16(2)14-23(3,24)15-28-21-10-9-17(13-22(21)29(4,26)27)18-11-12-25-20-8-6-5-7-19(18)20/h5-13,16H,14-15,24H2,1-4H3/t23-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine?
(2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine has a molecular weight of 412.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-(2-methylsulfonyl-4-quinolin-4-ylphenoxy)pentan-2-amine is sourced from PubChem (CID 129279955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).