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

C21H27FN2O4S2 — CID 133210819

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C21H27FN2O4S2/c1-4-20(28-18-11-9-17(10-12-18)24(2)30(3,26)27)21(25)23-13-14-29-15-16-7-5-6-8-19(16)22/h5-12,20H,4,13-15H2,1-3H3,(H,23,25)
InChIKeyYAFZAFGQBNUDEC-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.43
Rot. Bonds11

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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 133210819) has the molecular formula C21H27FN2O4S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID133210819
Molecular FormulaC21H27FN2O4S2
Molecular Weight454.59 g/mol
Exact Mass454.14
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C21H27FN2O4S2/c1-4-20(28-18-11-9-17(10-12-18)24(2)30(3,26)27)21(25)23-13-14-29-15-16-7-5-6-8-19(16)22/h5-12,20H,4,13-15H2,1-3H3,(H,23,25)
InChIKeyYAFZAFGQBNUDEC-UHFFFAOYSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.43
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

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 133160616
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133178633
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
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
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132656452

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 133210819) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is YAFZAFGQBNUDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S2/c1-4-20(28-18-11-9-17(10-12-18)24(2)30(3,26)27)21(25)23-13-14-29-15-16-7-5-6-8-19(16)22/h5-12,20H,4,13-15H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 454.59 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 133210819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).