(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine

C20H28N2O3S — CID 118419870

IUPAC(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(S(C)(=O)=O)c2)ccn1
InChIInChI=1S/C20H28N2O3S/c1-14(2)12-20(4,21)13-25-18-7-6-16(11-19(18)26(5,23)24)17-8-9-22-15(3)10-17/h6-11,14H,12-13,21H2,1-5H3/t20-/m0/s1
InChIKeyIAOYSFIEUUJVEC-FQEVSTJZSA-N
MW376.52 g/mol
LogP3.60
Rot. Bonds7

About (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine (PubChem CID 118419870) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine
PubChem CID118419870
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(S(C)(=O)=O)c2)ccn1
InChIInChI=1S/C20H28N2O3S/c1-14(2)12-20(4,21)13-25-18-7-6-16(11-19(18)26(5,23)24)17-8-9-22-15(3)10-17/h6-11,14H,12-13,21H2,1-5H3/t20-/m0/s1
InChIKeyIAOYSFIEUUJVEC-FQEVSTJZSA-N
XLogP3.60
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.60
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-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine (CID 118419870) is (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(S(C)(=O)=O)c2)ccn1.
What is the InChIKey of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine?
The InChIKey is IAOYSFIEUUJVEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-14(2)12-20(4,21)13-25-18-7-6-16(11-19(18)26(5,23)24)17-8-9-22-15(3)10-17/h6-11,14H,12-13,21H2,1-5H3/t20-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine has a molecular weight of 376.52 g/mol, XLogP of 3.60, 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-[4-(2-methyl-4-pyridinyl)-2-methylsulfonylphenoxy]pentan-2-amine is sourced from PubChem (CID 118419870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).