4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide

C17H25N3O3S — CID 126786221

IUPAC4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCC(C)C2CN)cc1
InChIInChI=1S/C17H25N3O3S/c1-13-4-3-11-20(16(13)12-18)17(21)10-7-14-5-8-15(9-6-14)24(22,23)19-2/h5-10,13,16,19H,3-4,11-12,18H2,1-2H3
InChIKeyMLNIKJWTCUFZMZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.19
Rot. Bonds5

About 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide

4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (PubChem CID 126786221) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
PubChem CID126786221
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCC(C)C2CN)cc1
InChIInChI=1S/C17H25N3O3S/c1-13-4-3-11-20(16(13)12-18)17(21)10-7-14-5-8-15(9-6-14)24(22,23)19-2/h5-10,13,16,19H,3-4,11-12,18H2,1-2H3
InChIKeyMLNIKJWTCUFZMZ-UHFFFAOYSA-N
XLogP1.19
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.19
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

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 77015416
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 126794570
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 126791895
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 154762891
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 77015376
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 81482577
4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (CID 126786221) is 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C=CC(=O)N2CCCC(C)C2CN)cc1.
What is the InChIKey of 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The InChIKey is MLNIKJWTCUFZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-13-4-3-11-20(16(13)12-18)17(21)10-7-14-5-8-15(9-6-14)24(22,23)19-2/h5-10,13,16,19H,3-4,11-12,18H2,1-2H3.
What are the key properties of 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide has a molecular weight of 351.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 126786221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).