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

C17H26ClN3O3S — CID 119542651

IUPAC3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(CNC)CC2)c1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/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;1H
InChIKeyCYHXVCCRNYCZMO-UHFFFAOYSA-N
MW387.93 g/mol
LogP1.64
Rot. Bonds7

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

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride (PubChem CID 119542651) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
PubChem CID119542651
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(CNC)CC2)c1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/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;1H
InChIKeyCYHXVCCRNYCZMO-UHFFFAOYSA-N
XLogP1.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.64
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
CID 119542652
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
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
4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119398750
[4-(methylaminomethyl)piperidin-1-yl]-(3-methylphenyl)methanone;hydrochloride
CID 119545466

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride (CID 119542651) is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(CNC)CC2)c1.Cl.
What is the InChIKey of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
The InChIKey is CYHXVCCRNYCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/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;1H.
What are the key properties of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 1.64, 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;hydrochloride is sourced from PubChem (CID 119542651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).