2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

C21H27NO4S — CID 133165649

IUPAC2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO4S/c1-6-20(26-18-10-7-14(2)15(3)13-18)21(23)22-16(4)17-8-11-19(12-9-17)27(5,24)25/h7-13,16,20H,6H2,1-5H3,(H,22,23)
InChIKeySZYADNXFRVOUHQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.74
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 133165649) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID133165649
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO4S/c1-6-20(26-18-10-7-14(2)15(3)13-18)21(23)22-16(4)17-8-11-19(12-9-17)27(5,24)25/h7-13,16,20H,6H2,1-5H3,(H,22,23)
InChIKeySZYADNXFRVOUHQ-UHFFFAOYSA-N
XLogP3.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 28574092
2-(3,4-dimethylphenoxy)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53284470
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165825
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 43906025
(2R)-2-(3,4-dimethylphenoxy)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100569042
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 94011676
(2R)-N-benzhydryl-2-(3,4-dimethylphenoxy)butanamide
CID 92677784
(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99133215
(2R)-2-(3,4-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 92675573
(2R)-2-(4-methylphenoxy)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40843072
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 125063649
(2S)-2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 61252821

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 133165649) is 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is CCC(Oc1ccc(C)c(C)c1)C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is SZYADNXFRVOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-6-20(26-18-10-7-14(2)15(3)13-18)21(23)22-16(4)17-8-11-19(12-9-17)27(5,24)25/h7-13,16,20H,6H2,1-5H3,(H,22,23).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 389.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 133165649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).