N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide

C17H23FN2O3S — CID 72689495

IUPACN-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)C=Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O3S/c1-3-24(22,23)19(2)16-9-11-20(12-10-16)17(21)8-7-14-5-4-6-15(18)13-14/h4-8,13,16H,3,9-12H2,1-2H3
InChIKeyXXGLOZPEXRXUJZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.11
Rot. Bonds5

About N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide

N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide (PubChem CID 72689495) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
PubChem CID72689495
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC NameN-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)C=Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O3S/c1-3-24(22,23)19(2)16-9-11-20(12-10-16)17(21)8-7-14-5-4-6-15(18)13-14/h4-8,13,16H,3,9-12H2,1-2H3
InChIKeyXXGLOZPEXRXUJZ-UHFFFAOYSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
N-cyclopropyl-2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 31426569
N-methyl-N-[1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]piperidin-4-yl]ethanesulfonamide
CID 72689467
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide (CID 72689495) is N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(C(=O)C=Cc2cccc(F)c2)CC1.
What is the InChIKey of N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide?
The InChIKey is XXGLOZPEXRXUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-3-24(22,23)19(2)16-9-11-20(12-10-16)17(21)8-7-14-5-4-6-15(18)13-14/h4-8,13,16H,3,9-12H2,1-2H3.
What are the key properties of N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide?
N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide has a molecular weight of 354.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 72689495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).