2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide

C21H27NO5S — CID 132662597

IUPAC2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide
SMILESCCC(Oc1cccc(OC)c1)C(=O)NC(CC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO5S/c1-5-19(15-10-12-18(13-11-15)28(4,24)25)22-21(23)20(6-2)27-17-9-7-8-16(14-17)26-3/h7-14,19-20H,5-6H2,1-4H3,(H,22,23)
InChIKeyKWTDNSHBMAOECO-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.52
Rot. Bonds9

About 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide

2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide (PubChem CID 132662597) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide
PubChem CID132662597
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide
SMILESCCC(Oc1cccc(OC)c1)C(=O)NC(CC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO5S/c1-5-19(15-10-12-18(13-11-15)28(4,24)25)22-21(23)20(6-2)27-17-9-7-8-16(14-17)26-3/h7-14,19-20H,5-6H2,1-4H3,(H,22,23)
InChIKeyKWTDNSHBMAOECO-UHFFFAOYSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(3-methylphenoxy)butanamide
CID 92682628
(2S)-2-(3-chlorophenoxy)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99131462
(2R)-2-(3-methoxyphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99131338
(2R)-N-[(2R)-butan-2-yl]-2-(3-methoxyphenoxy)butanamide
CID 38004454
(2R)-2-(3-methoxyphenoxy)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100569169
2-(3-methoxyphenoxy)-N-(3-methylbutan-2-yl)butanamide
CID 133250034
2-(3-methoxyphenoxy)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43875959
2-(3-chlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)propyl]butanamide
CID 132659513
(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-phenylpropyl]propanamide
CID 28574627
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
(2S)-2-(2-methoxyphenoxy)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132381
2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165649

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide?
The IUPAC name of 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide (CID 132662597) is 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide.
What is the SMILES notation for 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide?
The canonical SMILES for 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide is CCC(Oc1cccc(OC)c1)C(=O)NC(CC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide?
The InChIKey is KWTDNSHBMAOECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-19(15-10-12-18(13-11-15)28(4,24)25)22-21(23)20(6-2)27-17-9-7-8-16(14-17)26-3/h7-14,19-20H,5-6H2,1-4H3,(H,22,23).
What are the key properties of 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide?
2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide has a molecular weight of 405.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-N-[1-(4-methylsulfonylphenyl)propyl]butanamide is sourced from PubChem (CID 132662597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).