(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C18H18F4N2O4S — CID 37361314

IUPAC(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C18H18F4N2O4S/c1-12(17(25)23-10-11-28-14-8-6-13(19)7-9-14)24-29(26,27)16-5-3-2-4-15(16)18(20,21)22/h2-9,12,24H,10-11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyKNAJDEVPXXMYPI-LBPRGKRZSA-N
MW434.41 g/mol
LogP2.71
Rot. Bonds8

About (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 37361314) has the molecular formula C18H18F4N2O4S and a molecular weight of 434.41 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID37361314
Molecular FormulaC18H18F4N2O4S
Molecular Weight434.41 g/mol
Exact Mass434.09
IUPAC Name(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C18H18F4N2O4S/c1-12(17(25)23-10-11-28-14-8-6-13(19)7-9-14)24-29(26,27)16-5-3-2-4-15(16)18(20,21)22/h2-9,12,24H,10-11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyKNAJDEVPXXMYPI-LBPRGKRZSA-N
XLogP2.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.71
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

(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55936282
N-[(2S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55935778
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-[2-(4-ethoxyphenoxy)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 30366264
(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55953589
(2S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55940266
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55940319
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
4-[[1-[4-(4-fluorophenoxy)butylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 71848474
4-[[(2R)-1-[4-(4-fluorophenoxy)butylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 97000634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 37361314) is (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is KNAJDEVPXXMYPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F4N2O4S/c1-12(17(25)23-10-11-28-14-8-6-13(19)7-9-14)24-29(26,27)16-5-3-2-4-15(16)18(20,21)22/h2-9,12,24H,10-11H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 434.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 37361314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).