2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide

C23H32N2O5S — CID 133185613

IUPAC2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
SMILESCCCc1ccc(OCCNC(=O)C(CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H32N2O5S/c1-5-7-18-8-12-20(13-9-18)29-17-16-24-23(26)22(6-2)30-21-14-10-19(11-15-21)25(3)31(4,27)28/h8-15,22H,5-7,16-17H2,1-4H3,(H,24,26)
InChIKeyNYLUYRVGPLIFTK-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.39
Rot. Bonds12

About 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide (PubChem CID 133185613) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
PubChem CID133185613
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
SMILESCCCc1ccc(OCCNC(=O)C(CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H32N2O5S/c1-5-7-18-8-12-20(13-9-18)29-17-16-24-23(26)22(6-2)30-21-14-10-19(11-15-21)25(3)31(4,27)28/h8-15,22H,5-7,16-17H2,1-4H3,(H,24,26)
InChIKeyNYLUYRVGPLIFTK-UHFFFAOYSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.39
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-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
N-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198
(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100558238
2-naphthalen-2-yloxy-N-[2-(4-propylphenoxy)ethyl]butanamide
CID 133240086
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 133210687
(2S)-N-[(2,5-diethylphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100528695
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
CID 100641683
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100563070
2-(2-methylphenoxy)-N-[2-(4-propylphenoxy)ethyl]butanamide
CID 133239906

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide?
The IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide (CID 133185613) is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide is CCCc1ccc(OCCNC(=O)C(CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide?
The InChIKey is NYLUYRVGPLIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-5-7-18-8-12-20(13-9-18)29-17-16-24-23(26)22(6-2)30-21-14-10-19(11-15-21)25(3)31(4,27)28/h8-15,22H,5-7,16-17H2,1-4H3,(H,24,26).
What are the key properties of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide?
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide is sourced from PubChem (CID 133185613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).