3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C22H24F2N2O5S — CID 3646487

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O5S/c1-30-20-14-16(8-10-19(20)31-22(23)24)9-11-21(27)25-17-6-5-7-18(15-17)32(28,29)26-12-3-2-4-13-26/h5-11,14-15,22H,2-4,12-13H2,1H3,(H,25,27)
InChIKeyNLWJBZWCYGIJTJ-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.12
Rot. Bonds8

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 3646487) has the molecular formula C22H24F2N2O5S and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID3646487
Molecular FormulaC22H24F2N2O5S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O5S/c1-30-20-14-16(8-10-19(20)31-22(23)24)9-11-21(27)25-17-6-5-7-18(15-17)32(28,29)26-12-3-2-4-13-26/h5-11,14-15,22H,2-4,12-13H2,1H3,(H,25,27)
InChIKeyNLWJBZWCYGIJTJ-UHFFFAOYSA-N
XLogP4.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.12
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

3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 26590181
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 3646487) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is NLWJBZWCYGIJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5S/c1-30-20-14-16(8-10-19(20)31-22(23)24)9-11-21(27)25-17-6-5-7-18(15-17)32(28,29)26-12-3-2-4-13-26/h5-11,14-15,22H,2-4,12-13H2,1H3,(H,25,27).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 466.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 3646487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).