(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C16H24F2N2O3S2 — CID 99131928

IUPAC(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)NCCSC(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C16H24F2N2O3S2/c1-11(15(21)19-8-9-24-16(2,3)4)20(25(5,22)23)12-6-7-13(17)14(18)10-12/h6-7,10-11H,8-9H2,1-5H3,(H,19,21)/t11-/m1/s1
InChIKeyVMWCXLZNJZHESM-LLVKDONJSA-N
MW394.51 g/mol
LogP2.77
Rot. Bonds7

About (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 99131928) has the molecular formula C16H24F2N2O3S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID99131928
Molecular FormulaC16H24F2N2O3S2
Molecular Weight394.51 g/mol
Exact Mass394.12
IUPAC Name(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)NCCSC(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C16H24F2N2O3S2/c1-11(15(21)19-8-9-24-16(2,3)4)20(25(5,22)23)12-6-7-13(17)14(18)10-12/h6-7,10-11H,8-9H2,1-5H3,(H,19,21)/t11-/m1/s1
InChIKeyVMWCXLZNJZHESM-LLVKDONJSA-N
XLogP2.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.77
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

(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133170726
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285821
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
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 100554000

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 99131928) is (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is C[C@H](C(=O)NCCSC(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is VMWCXLZNJZHESM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H24F2N2O3S2/c1-11(15(21)19-8-9-24-16(2,3)4)20(25(5,22)23)12-6-7-13(17)14(18)10-12/h6-7,10-11H,8-9H2,1-5H3,(H,19,21)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 394.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 99131928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).