N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H22F4N2O4S — CID 74936901

IUPACN-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)cc2OCCC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H22F4N2O4S/c1-4-10-33-20-13-18(23(25,26)27)8-6-17(20)7-9-21(30)28-14-15-11-16(5-2)22(19(24)12-15)29-34(3,31)32/h2,6-9,11-13,29H,4,10,14H2,1,3H3,(H,28,30)
InChIKeyARTDPUBPRNCCIH-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.32
Rot. Bonds9

About N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 74936901) has the molecular formula C23H22F4N2O4S and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID74936901
Molecular FormulaC23H22F4N2O4S
Molecular Weight498.50 g/mol
Exact Mass498.12
IUPAC NameN-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)cc2OCCC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H22F4N2O4S/c1-4-10-33-20-13-18(23(25,26)27)8-6-17(20)7-9-21(30)28-14-15-11-16(5-2)22(19(24)12-15)29-34(3,31)32/h2,6-9,11-13,29H,4,10,14H2,1,3H3,(H,28,30)
InChIKeyARTDPUBPRNCCIH-UHFFFAOYSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111812
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 87180917
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59598109
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 74936901) is N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)cc2OCCC)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ARTDPUBPRNCCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O4S/c1-4-10-33-20-13-18(23(25,26)27)8-6-17(20)7-9-21(30)28-14-15-11-16(5-2)22(19(24)12-15)29-34(3,31)32/h2,6-9,11-13,29H,4,10,14H2,1,3H3,(H,28,30).
What are the key properties of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 498.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 74936901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).