N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide

C20H27N3O5S — CID 89237871

IUPACN-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C20H27N3O5S/c1-2-19(25)21-16-12-17(14-24)23(13-16)29(27,28)18-8-10-22(11-9-18)20(26)15-6-4-3-5-7-15/h2-7,16-18,24H,1,8-14H2,(H,21,25)
InChIKeyVFPRTKPPVFKLMM-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.36
Rot. Bonds6

About N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide

N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 89237871) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID89237871
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C20H27N3O5S/c1-2-19(25)21-16-12-17(14-24)23(13-16)29(27,28)18-8-10-22(11-9-18)20(26)15-6-4-3-5-7-15/h2-7,16-18,24H,1,8-14H2,(H,21,25)
InChIKeyVFPRTKPPVFKLMM-UHFFFAOYSA-N
XLogP0.36
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236492
N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238317
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237888
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238638
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237010
N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89236161
N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
1-(1-benzoylpiperidin-4-yl)-3-phenylpropane-1,3-dione
CID 15428765

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide (CID 89237871) is N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(CO)N(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)C1.
What is the InChIKey of N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is VFPRTKPPVFKLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-2-19(25)21-16-12-17(14-24)23(13-16)29(27,28)18-8-10-22(11-9-18)20(26)15-6-4-3-5-7-15/h2-7,16-18,24H,1,8-14H2,(H,21,25).
What are the key properties of N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89237871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).