N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide

C12H21N3O3S — CID 116676438

IUPACN-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide
SMILESCC(C(=O)N1CCCC(NS(C)(=O)=O)C1)=C1CNC1
InChIInChI=1S/C12H21N3O3S/c1-9(10-6-13-7-10)12(16)15-5-3-4-11(8-15)14-19(2,17)18/h11,13-14H,3-8H2,1-2H3
InChIKeySUZNJMWAGYBGBJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP-0.55
Rot. Bonds3

About N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide

N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide (PubChem CID 116676438) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide
PubChem CID116676438
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC NameN-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide
SMILESCC(C(=O)N1CCCC(NS(C)(=O)=O)C1)=C1CNC1
InChIInChI=1S/C12H21N3O3S/c1-9(10-6-13-7-10)12(16)15-5-3-4-11(8-15)14-19(2,17)18/h11,13-14H,3-8H2,1-2H3
InChIKeySUZNJMWAGYBGBJ-UHFFFAOYSA-N
XLogP-0.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-[(Z)-2-methylpent-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 95150282
2-(azetidin-3-ylidene)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107216932
N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methanesulfonamide
CID 62490631
N-[(1R)-1-cyclopentyl-2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95133490
N-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]methanesulfonamide
CID 113226212
3-(methanesulfonamido)-N-(4-methylcyclohexyl)piperidine-1-carboxamide
CID 51083495
N-[(3S)-1-(7-fluorobicyclo[4.1.0]heptane-7-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166310642
2-(azetidin-3-ylidene)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 116674208
N-[1-(4-aminobenzoyl)piperidin-3-yl]methanesulfonamide
CID 60945770
N-[1-(3,5-dibromobenzoyl)piperidin-3-yl]methanesulfonamide
CID 103907786
N-[1-(3-methylpyrrolidine-2-carbonyl)piperidin-3-yl]methanesulfonamide
CID 102778694
2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 116678343

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide (CID 116676438) is N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide is CC(C(=O)N1CCCC(NS(C)(=O)=O)C1)=C1CNC1.
What is the InChIKey of N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is SUZNJMWAGYBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9(10-6-13-7-10)12(16)15-5-3-4-11(8-15)14-19(2,17)18/h11,13-14H,3-8H2,1-2H3.
What are the key properties of N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide?
N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 287.38 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 116676438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).