3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C17H25N3O3S — CID 119542652

IUPAC3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(CNC)CC2)c1
InChIInChI=1S/C17H25N3O3S/c1-3-9-19-24(22,23)16-6-4-5-15(12-16)17(21)20-10-7-14(8-11-20)13-18-2/h3-6,12,14,18-19H,1,7-11,13H2,2H3
InChIKeyHIFJGSSOUODEKI-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.22
Rot. Bonds7

About 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 119542652) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID119542652
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(CNC)CC2)c1
InChIInChI=1S/C17H25N3O3S/c1-3-9-19-24(22,23)16-6-4-5-15(12-16)17(21)20-10-7-14(8-11-20)13-18-2/h3-6,12,14,18-19H,1,7-11,13H2,2H3
InChIKeyHIFJGSSOUODEKI-UHFFFAOYSA-N
XLogP1.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55645949
3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148
N-(cyclopropylmethyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 46541925
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120996857
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 119538468

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 119542652) is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(CNC)CC2)c1.
What is the InChIKey of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is HIFJGSSOUODEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-9-19-24(22,23)16-6-4-5-15(12-16)17(21)20-10-7-14(8-11-20)13-18-2/h3-6,12,14,18-19H,1,7-11,13H2,2H3.
What are the key properties of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 351.47 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 119542652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).