N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H24F3N3O3S — CID 68780420

IUPACN-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCCc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H24F3N3O3S/c1-4-5-18-16(7-10-19(26-18)21(22,23)24)8-11-20(28)25-13-15-6-9-17(14(2)12-15)27-31(3,29)30/h6-12,27H,4-5,13H2,1-3H3,(H,25,28)
InChIKeyWMRAXHSBCBVPPZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.06
Rot. Bonds8

About N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68780420) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID68780420
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC NameN-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCCc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H24F3N3O3S/c1-4-5-18-16(7-10-19(26-18)21(22,23)24)8-11-20(28)25-13-15-6-9-17(14(2)12-15)27-31(3,29)30/h6-12,27H,4-5,13H2,1-3H3,(H,25,28)
InChIKeyWMRAXHSBCBVPPZ-UHFFFAOYSA-N
XLogP4.06
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 68785542
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782351
N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782350
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 70828222
N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69044281
(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598256
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 69042645

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68780420) is N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CCCc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is WMRAXHSBCBVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-4-5-18-16(7-10-19(26-18)21(22,23)24)8-11-20(28)25-13-15-6-9-17(14(2)12-15)27-31(3,29)30/h6-12,27H,4-5,13H2,1-3H3,(H,25,28).
What are the key properties of N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 455.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68780420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).