(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide

C20H24N2O4S — CID 7921854

IUPAC(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)C1
InChIInChI=1S/C20H24N2O4S/c1-15-12-16(2)14-22(13-15)27(24,25)19-8-5-17(6-9-19)21-20(23)10-7-18-4-3-11-26-18/h3-11,15-16H,12-14H2,1-2H3,(H,21,23)/b10-7+/t15-,16+
InChIKeyAJZKCHRLFYMNKB-BOWTUIMFSA-N
MW388.49 g/mol
LogP3.60
Rot. Bonds5

About (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 7921854) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID7921854
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)C1
InChIInChI=1S/C20H24N2O4S/c1-15-12-16(2)14-22(13-15)27(24,25)19-8-5-17(6-9-19)21-20(23)10-7-18-4-3-11-26-18/h3-11,15-16H,12-14H2,1-2H3,(H,21,23)/b10-7+/t15-,16+
InChIKeyAJZKCHRLFYMNKB-BOWTUIMFSA-N
XLogP3.60
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.60
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

N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
N-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]furan-2-carboxamide
CID 8009009
(E)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 51566581
(E)-N-[4-(difluoromethylsulfonyl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 7942006
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8922420
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 43007325
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 46647395
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
(E)-3-(furan-2-yl)-N-[4-(4-nitrophenyl)sulfonylphenyl]prop-2-enamide
CID 8922508
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 42907834
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide (CID 7921854) is (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)C1.
What is the InChIKey of (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is AJZKCHRLFYMNKB-BOWTUIMFSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-12-16(2)14-22(13-15)27(24,25)19-8-5-17(6-9-19)21-20(23)10-7-18-4-3-11-26-18/h3-11,15-16H,12-14H2,1-2H3,(H,21,23)/b10-7+/t15-,16+.
What are the key properties of (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 388.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 7921854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).