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

C22H30N2O4S2 — CID 133160616

IUPAC2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1C
InChIInChI=1S/C22H30N2O4S2/c1-5-21(28-20-12-10-19(11-13-20)24(3)30(4,26)27)22(25)23-14-15-29-16-18-9-7-6-8-17(18)2/h6-13,21H,5,14-16H2,1-4H3,(H,23,25)
InChIKeyJZEYUVCXWXMDHY-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.60
Rot. Bonds11

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

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 133160616) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
PubChem CID133160616
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1C
InChIInChI=1S/C22H30N2O4S2/c1-5-21(28-20-12-10-19(11-13-20)24(3)30(4,26)27)22(25)23-14-15-29-16-18-9-7-6-8-17(18)2/h6-13,21H,5,14-16H2,1-4H3,(H,23,25)
InChIKeyJZEYUVCXWXMDHY-UHFFFAOYSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.60
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94012140
2-(4-tert-butylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132661123
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
(2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100576109
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133161452
N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162969
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92677341
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2176065
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide (CID 133160616) is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1C.
What is the InChIKey of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is JZEYUVCXWXMDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-5-21(28-20-12-10-19(11-13-20)24(3)30(4,26)27)22(25)23-14-15-29-16-18-9-7-6-8-17(18)2/h6-13,21H,5,14-16H2,1-4H3,(H,23,25).
What are the key properties of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 450.63 g/mol, XLogP of 3.60, 11 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-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 133160616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).