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

C17H26ClN3O3S — CID 119398750

IUPAC4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N2CCCC(CNC)C2)cc1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-3-10-19-24(22,23)16-8-6-15(7-9-16)17(21)20-11-4-5-14(13-20)12-18-2;/h3,6-9,14,18-19H,1,4-5,10-13H2,2H3;1H
InChIKeyPXPPTMPZWFVQQN-UHFFFAOYSA-N
MW387.93 g/mol
LogP1.64
Rot. Bonds7

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

4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride (PubChem CID 119398750) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
PubChem CID119398750
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N2CCCC(CNC)C2)cc1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-3-10-19-24(22,23)16-8-6-15(7-9-16)17(21)20-11-4-5-14(13-20)12-18-2;/h3,6-9,14,18-19H,1,4-5,10-13H2,2H3;1H
InChIKeyPXPPTMPZWFVQQN-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

4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
N-prop-2-enyl-4-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442277
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119541678
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 119580645
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 119539094
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride (CID 119398750) is 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride is C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCC(CNC)C2)cc1.Cl.
What is the InChIKey of 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
The InChIKey is PXPPTMPZWFVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c1-3-10-19-24(22,23)16-8-6-15(7-9-16)17(21)20-11-4-5-14(13-20)12-18-2;/h3,6-9,14,18-19H,1,4-5,10-13H2,2H3;1H.
What are the key properties of 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride?
4-[3-(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 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119398750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).