2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide

C13H15NO4S — CID 47145088

IUPAC2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO4S/c1-4-9-14-13(15)10(2)18-11-5-7-12(8-6-11)19(3,16)17/h1,5-8,10H,9H2,2-3H3,(H,14,15)
InChIKeyGMKHPJJNXWSOHN-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.61
Rot. Bonds5

About 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide

2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide (PubChem CID 47145088) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
PubChem CID47145088
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO4S/c1-4-9-14-13(15)10(2)18-11-5-7-12(8-6-11)19(3,16)17/h1,5-8,10H,9H2,2-3H3,(H,14,15)
InChIKeyGMKHPJJNXWSOHN-UHFFFAOYSA-N
XLogP0.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonylphenoxy)-N-(2-phenylpropyl)propanamide
CID 51174507
2-[4-(2-hydroxypropyl)phenoxy]-N-prop-2-ynylpropanamide
CID 115495948
2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915575
2-[4-[1-(methylamino)propyl]phenoxy]-N-prop-2-ynylpropanamide
CID 60889158
2-(7-hydroxynaphthalen-2-yl)oxy-N-prop-2-ynylpropanamide
CID 43326439
N-cyclopentyl-2-(4-methylsulfonylphenoxy)propanamide
CID 51174549
N-(2-chlorophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236628
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
2-[3-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 43504220
2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
CID 47144757
2-(4-methylsulfonylphenoxy)-N-(1-phenylbutyl)propanamide
CID 51184920
(2R)-2-(4-methylphenoxy)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40843072

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide (CID 47145088) is 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is GMKHPJJNXWSOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-4-9-14-13(15)10(2)18-11-5-7-12(8-6-11)19(3,16)17/h1,5-8,10H,9H2,2-3H3,(H,14,15).
What are the key properties of 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide?
2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 281.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 47145088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).