(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide

C20H22F2N2O4S2 — CID 30449493

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H22F2N2O4S2/c21-20(22)28-17-7-3-2-6-15(17)8-10-18(25)23-14-16-9-11-19(29-16)30(26,27)24-12-4-1-5-13-24/h2-3,6-11,20H,1,4-5,12-14H2,(H,23,25)/b10-8+
InChIKeyLMYIAUKWJGQTSR-CSKARUKUSA-N
MW456.54 g/mol
LogP3.85
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide (PubChem CID 30449493) has the molecular formula C20H22F2N2O4S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
PubChem CID30449493
Molecular FormulaC20H22F2N2O4S2
Molecular Weight456.54 g/mol
Exact Mass456.10
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H22F2N2O4S2/c21-20(22)28-17-7-3-2-6-15(17)8-10-18(25)23-14-16-9-11-19(29-16)30(26,27)24-12-4-1-5-13-24/h2-3,6-11,20H,1,4-5,12-14H2,(H,23,25)/b10-8+
InChIKeyLMYIAUKWJGQTSR-CSKARUKUSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide (CID 30449493) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
The InChIKey is LMYIAUKWJGQTSR-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22F2N2O4S2/c21-20(22)28-17-7-3-2-6-15(17)8-10-18(25)23-14-16-9-11-19(29-16)30(26,27)24-12-4-1-5-13-24/h2-3,6-11,20H,1,4-5,12-14H2,(H,23,25)/b10-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 456.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 30449493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).