4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride

C17H26ClN3O3S — CID 126783366

IUPAC4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)N)cc1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-13(18)16-5-3-4-12-20(16)17(21)11-8-14-6-9-15(10-7-14)24(22,23)19-2;/h6-11,13,16,19H,3-5,12,18H2,1-2H3;1H
InChIKeyNOTJPOWPXIHQOM-UHFFFAOYSA-N
MW387.93 g/mol
LogP1.76
Rot. Bonds5

About 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride

4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 126783366) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID126783366
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)N)cc1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-13(18)16-5-3-4-12-20(16)17(21)11-8-14-6-9-15(10-7-14)24(22,23)19-2;/h6-11,13,16,19H,3-5,12,18H2,1-2H3;1H
InChIKeyNOTJPOWPXIHQOM-UHFFFAOYSA-N
XLogP1.76
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.76
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-[(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-methylbenzamide
CID 126771770
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 119434986
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 91944012
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 119437647
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 76990989
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide
CID 119436332

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride (CID 126783366) is 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride is CNS(=O)(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)N)cc1.Cl.
What is the InChIKey of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is NOTJPOWPXIHQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c1-13(18)16-5-3-4-12-20(16)17(21)11-8-14-6-9-15(10-7-14)24(22,23)19-2;/h6-11,13,16,19H,3-5,12,18H2,1-2H3;1H.
What are the key properties of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride?
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 126783366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).