N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

C15H19FN2O3S — CID 132969892

IUPACN-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESC/C(=C\C(=O)N1CCC(NS(C)(=O)=O)C1)c1cccc(F)c1
InChIInChI=1S/C15H19FN2O3S/c1-11(12-4-3-5-13(16)9-12)8-15(19)18-7-6-14(10-18)17-22(2,20)21/h3-5,8-9,14,17H,6-7,10H2,1-2H3/b11-8+
InChIKeyOIIJBFXFCLJFLI-DHZHZOJOSA-N
MW326.39 g/mol
LogP1.38
Rot. Bonds4

About N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 132969892) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID132969892
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC NameN-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESC/C(=C\C(=O)N1CCC(NS(C)(=O)=O)C1)c1cccc(F)c1
InChIInChI=1S/C15H19FN2O3S/c1-11(12-4-3-5-13(16)9-12)8-15(19)18-7-6-14(10-18)17-22(2,20)21/h3-5,8-9,14,17H,6-7,10H2,1-2H3/b11-8+
InChIKeyOIIJBFXFCLJFLI-DHZHZOJOSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 71912271
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
(3S)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 94179451
N-[1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 49348900
1-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-3-methylurea
CID 95051713
3-[3-(methanesulfonamido)piperidine-1-carbonyl]benzoic acid
CID 126773299
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]propanamide
CID 95051620
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074
N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848764

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide (CID 132969892) is N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide is C/C(=C\C(=O)N1CCC(NS(C)(=O)=O)C1)c1cccc(F)c1.
What is the InChIKey of N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OIIJBFXFCLJFLI-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-11(12-4-3-5-13(16)9-12)8-15(19)18-7-6-14(10-18)17-22(2,20)21/h3-5,8-9,14,17H,6-7,10H2,1-2H3/b11-8+.
What are the key properties of N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 326.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 132969892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).