(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide

C21H26FN3O3S2 — CID 70828222

IUPAC(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
SMILESCCCSc1nc(CF)ccc1/C=C/C(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H26FN3O3S2/c1-4-11-29-21-17(6-8-18(13-22)24-21)7-10-20(26)23-14-16-5-9-19(15(2)12-16)25-30(3,27)28/h5-10,12,25H,4,11,13-14H2,1-3H3,(H,23,26)/b10-7+
InChIKeyOIMOMNIYRPYJEQ-JXMROGBWSA-N
MW451.59 g/mol
LogP4.06
Rot. Bonds10

About (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide

(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide (PubChem CID 70828222) has the molecular formula C21H26FN3O3S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
PubChem CID70828222
Molecular FormulaC21H26FN3O3S2
Molecular Weight451.59 g/mol
Exact Mass451.14
IUPAC Name(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
SMILESCCCSc1nc(CF)ccc1/C=C/C(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H26FN3O3S2/c1-4-11-29-21-17(6-8-18(13-22)24-21)7-10-20(26)23-14-16-5-9-19(15(2)12-16)25-30(3,27)28/h5-10,12,25H,4,11,13-14H2,1-3H3,(H,23,26)/b10-7+
InChIKeyOIMOMNIYRPYJEQ-JXMROGBWSA-N
XLogP4.06
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 68785542
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
CID 70828159
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598256
3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 173137214
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide
CID 90346782
(E)-N-[[3-ethenyl-4-(methanesulfonamido)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11852583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide (CID 70828222) is (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide is CCCSc1nc(CF)ccc1/C=C/C(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1.
What is the InChIKey of (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
The InChIKey is OIMOMNIYRPYJEQ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H26FN3O3S2/c1-4-11-29-21-17(6-8-18(13-22)24-21)7-10-20(26)23-14-16-5-9-19(15(2)12-16)25-30(3,27)28/h5-10,12,25H,4,11,13-14H2,1-3H3,(H,23,26)/b10-7+.
What are the key properties of (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide has a molecular weight of 451.59 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 70828222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).