(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

C22H24F4N2O3S — CID 66856202

IUPAC(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(C)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H24F4N2O3S/c1-4-5-17-12-18(22(24,25)26)8-6-16(17)7-9-20(29)27-13-15-10-14(2)21(19(23)11-15)28-32(3,30)31/h6-12,28H,4-5,13H2,1-3H3,(H,27,29)/b9-7-
InChIKeyJHLQEJBZYPSBCG-CLFYSBASSA-N
MW472.50 g/mol
LogP4.81
Rot. Bonds8

About (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66856202) has the molecular formula C22H24F4N2O3S and a molecular weight of 472.50 g/mol. Its IUPAC name is (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID66856202
Molecular FormulaC22H24F4N2O3S
Molecular Weight472.50 g/mol
Exact Mass472.14
IUPAC Name(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(C)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H24F4N2O3S/c1-4-5-17-12-18(22(24,25)26)8-6-16(17)7-9-20(29)27-13-15-10-14(2)21(19(23)11-15)28-32(3,30)31/h6-12,28H,4-5,13H2,1-3H3,(H,27,29)/b9-7-
InChIKeyJHLQEJBZYPSBCG-CLFYSBASSA-N
XLogP4.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 87180917
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 68613745
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 66856202) is (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCc1cc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(C)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JHLQEJBZYPSBCG-CLFYSBASSA-N. The full InChI is InChI=1S/C22H24F4N2O3S/c1-4-5-17-12-18(22(24,25)26)8-6-16(17)7-9-20(29)27-13-15-10-14(2)21(19(23)11-15)28-32(3,30)31/h6-12,28H,4-5,13H2,1-3H3,(H,27,29)/b9-7-.
What are the key properties of (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 472.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66856202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).