(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C22H30N2O5S — CID 100558238

IUPAC(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C)cc1C
InChIInChI=1S/C22H30N2O5S/c1-6-20(29-19-10-8-18(9-11-19)24(4)30(5,26)27)22(25)23-13-14-28-21-12-7-16(2)15-17(21)3/h7-12,15,20H,6,13-14H2,1-5H3,(H,23,25)/t20-/m1/s1
InChIKeyVIKQIOAKWCRNIN-HXUWFJFHSA-N
MW434.56 g/mol
LogP3.05
Rot. Bonds10

About (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 100558238) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID100558238
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C)cc1C
InChIInChI=1S/C22H30N2O5S/c1-6-20(29-19-10-8-18(9-11-19)24(4)30(5,26)27)22(25)23-13-14-28-21-12-7-16(2)15-17(21)3/h7-12,15,20H,6,13-14H2,1-5H3,(H,23,25)/t20-/m1/s1
InChIKeyVIKQIOAKWCRNIN-HXUWFJFHSA-N
XLogP3.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 100558204
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
CID 133185613
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125052862
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
2-(2,4-dimethylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 132652207
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
CID 100641683
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133218709
N-[1-(3,4-dimethylphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133202176
(2S)-N-[(2,5-diethylphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100528695
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065149
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065148
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 100558238) is (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C)cc1C.
What is the InChIKey of (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is VIKQIOAKWCRNIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-6-20(29-19-10-8-18(9-11-19)24(4)30(5,26)27)22(25)23-13-14-28-21-12-7-16(2)15-17(21)3/h7-12,15,20H,6,13-14H2,1-5H3,(H,23,25)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 434.56 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 100558238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).