N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C18H26F2N2O3S2 — CID 133170726

IUPACN-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSC1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C18H26F2N2O3S2/c1-13(18(23)21-10-11-26-15-6-4-3-5-7-15)22(27(2,24)25)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeySFJSZILEBLXOES-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.30
Rot. Bonds8

About N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133170726) has the molecular formula C18H26F2N2O3S2 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID133170726
Molecular FormulaC18H26F2N2O3S2
Molecular Weight420.55 g/mol
Exact Mass420.14
IUPAC NameN-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSC1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C18H26F2N2O3S2/c1-13(18(23)21-10-11-26-15-6-4-3-5-7-15)22(27(2,24)25)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeySFJSZILEBLXOES-UHFFFAOYSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 100583996
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125057622
(2R)-N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 126031838
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
CID 100774043
N-(2-cyclopentylsulfanylethyl)-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 133160933
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
N-(2-cyclopentylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)acetamide
CID 100592360
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132672533
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 100646941
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
CID 133199188

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 133170726) is N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)NCCSC1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is SFJSZILEBLXOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3S2/c1-13(18(23)21-10-11-26-15-6-4-3-5-7-15)22(27(2,24)25)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 420.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133170726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).