3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

C22H24F2N2O4S — CID 75942994

IUPAC3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1OC(F)F)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H24F2N2O4S/c23-22(24)30-20-10-3-2-8-18(20)11-12-21(27)25-16-17-7-6-9-19(15-17)31(28,29)26-13-4-1-5-14-26/h2-3,6-12,15,22H,1,4-5,13-14,16H2,(H,25,27)
InChIKeyCWFGQKZPSKHMLS-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.79
Rot. Bonds8

About 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 75942994) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID75942994
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1OC(F)F)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H24F2N2O4S/c23-22(24)30-20-10-3-2-8-18(20)11-12-21(27)25-16-17-7-6-9-19(15-17)31(28,29)26-13-4-1-5-14-26/h2-3,6-12,15,22H,1,4-5,13-14,16H2,(H,25,27)
InChIKeyCWFGQKZPSKHMLS-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16596504
3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76879853
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
4-amino-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 119312860
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 95285827
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 66872598
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 60621979

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (CID 75942994) is 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is O=C(C=Cc1ccccc1OC(F)F)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is CWFGQKZPSKHMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c23-22(24)30-20-10-3-2-8-18(20)11-12-21(27)25-16-17-7-6-9-19(15-17)31(28,29)26-13-4-1-5-14-26/h2-3,6-12,15,22H,1,4-5,13-14,16H2,(H,25,27).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 450.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 75942994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).