(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C20H23F4N3O3S — CID 55953589

IUPAC(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C20H23F4N3O3S/c1-14(26-31(29,30)18-11-6-3-8-15(18)20(22,23)24)19(28)25-12-7-13-27(2)17-10-5-4-9-16(17)21/h3-6,8-11,14,26H,7,12-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyGNZUTVYYOBZNLX-AWEZNQCLSA-N
MW461.48 g/mol
LogP3.15
Rot. Bonds9

About (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 55953589) has the molecular formula C20H23F4N3O3S and a molecular weight of 461.48 g/mol. Its IUPAC name is (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID55953589
Molecular FormulaC20H23F4N3O3S
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Name(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C20H23F4N3O3S/c1-14(26-31(29,30)18-11-6-3-8-15(18)20(22,23)24)19(28)25-12-7-13-27(2)17-10-5-4-9-16(17)21/h3-6,8-11,14,26H,7,12-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyGNZUTVYYOBZNLX-AWEZNQCLSA-N
XLogP3.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55954994
(2S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55940266
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280
(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 37361314
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 55940569
N-[(2R)-1-[3-(2-fluoro-N-methylanilino)propylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 94796085
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55936282
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]pentanamide
CID 120564944
N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 114294910
2-[2-[(2-fluorophenyl)sulfonylamino]propanoylamino]acetic acid
CID 119350026

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 55953589) is (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCCN(C)c1ccccc1F.
What is the InChIKey of (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is GNZUTVYYOBZNLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F4N3O3S/c1-14(26-31(29,30)18-11-6-3-8-15(18)20(22,23)24)19(28)25-12-7-13-27(2)17-10-5-4-9-16(17)21/h3-6,8-11,14,26H,7,12-13H2,1-2H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 461.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 55953589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).