(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide

C22H24F3N3O4S — CID 26682539

IUPAC(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C22H24F3N3O4S/c23-22(24,25)16-32-20-9-8-18(33(30,31)28-12-3-1-2-4-13-28)14-19(20)27-21(29)10-7-17-6-5-11-26-15-17/h5-11,14-15H,1-4,12-13,16H2,(H,27,29)/b10-7+
InChIKeyZXWCHLTVHYOJHI-JXMROGBWSA-N
MW483.51 g/mol
LogP4.24
Rot. Bonds7

About (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 26682539) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID26682539
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C22H24F3N3O4S/c23-22(24,25)16-32-20-9-8-18(33(30,31)28-12-3-1-2-4-13-28)14-19(20)27-21(29)10-7-17-6-5-11-26-15-17/h5-11,14-15H,1-4,12-13,16H2,(H,27,29)/b10-7+
InChIKeyZXWCHLTVHYOJHI-JXMROGBWSA-N
XLogP4.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 6215401
2-ethoxy-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 4880424
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
CID 43037505
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 4797053
4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 4800649
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 25498374
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 3305353
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 43030392
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16552167
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide
CID 5026434

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide (CID 26682539) is (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F.
What is the InChIKey of (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZXWCHLTVHYOJHI-JXMROGBWSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c23-22(24,25)16-32-20-9-8-18(33(30,31)28-12-3-1-2-4-13-28)14-19(20)27-21(29)10-7-17-6-5-11-26-15-17/h5-11,14-15H,1-4,12-13,16H2,(H,27,29)/b10-7+.
What are the key properties of (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 483.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 26682539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).