(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide

C21H26N2O5S — CID 100720771

IUPAC(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-15-27-18-11-7-16(8-12-18)22-21(24)20(6-2)28-19-13-9-17(10-14-19)23(3)29(4,25)26/h5,7-14,20H,1,6,15H2,2-4H3,(H,22,24)/t20-/m1/s1
InChIKeyJMIDEAYIDMPJLC-HXUWFJFHSA-N
MW418.52 g/mol
LogP3.44
Rot. Bonds10

About (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide

(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide (PubChem CID 100720771) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide
PubChem CID100720771
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-15-27-18-11-7-16(8-12-18)22-21(24)20(6-2)28-19-13-9-17(10-14-19)23(3)29(4,25)26/h5,7-14,20H,1,6,15H2,2-4H3,(H,22,24)/t20-/m1/s1
InChIKeyJMIDEAYIDMPJLC-HXUWFJFHSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100769036
ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate
CID 100764730
(2R)-N-(4-bromo-3-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100643823
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100545596
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100766309
(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
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100548035
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide?
The IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide (CID 100720771) is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide.
What is the SMILES notation for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide?
The canonical SMILES for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide is C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide?
The InChIKey is JMIDEAYIDMPJLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-15-27-18-11-7-16(8-12-18)22-21(24)20(6-2)28-19-13-9-17(10-14-19)23(3)29(4,25)26/h5,7-14,20H,1,6,15H2,2-4H3,(H,22,24)/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide?
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide has a molecular weight of 418.52 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide is sourced from PubChem (CID 100720771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).