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

C19H30N2O4S2 — CID 133161452

IUPACN-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC1CCCC1
InChIInChI=1S/C19H30N2O4S2/c1-4-18(19(22)20-13-14-26-17-7-5-6-8-17)25-16-11-9-15(10-12-16)21(2)27(3,23)24/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,20,22)
InChIKeyZPZCCWCFFRQOGF-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.03
Rot. Bonds10

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

N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 133161452) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID133161452
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC NameN-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC1CCCC1
InChIInChI=1S/C19H30N2O4S2/c1-4-18(19(22)20-13-14-26-17-7-5-6-8-17)25-16-11-9-15(10-12-16)21(2)27(3,23)24/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,20,22)
InChIKeyZPZCCWCFFRQOGF-UHFFFAOYSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.03
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

(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
(2S)-N-(2-cyclohexylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
CID 92684204
N-cyclooctyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133231105
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133239121
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052023
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 133160616
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,5-dimethylphenoxy)butanamide
CID 100613828
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30267086
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide
CID 100600808

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 133161452) is N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC1CCCC1.
What is the InChIKey of N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is ZPZCCWCFFRQOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S2/c1-4-18(19(22)20-13-14-26-17-7-5-6-8-17)25-16-11-9-15(10-12-16)21(2)27(3,23)24/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,20,22).
What are the key properties of N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 414.59 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 133161452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).