N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide

C21H34FN3O3S — CID 90818412

IUPACN-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H34FN3O3S/c1-3-13-24(2)14-6-4-5-7-17-28-21-11-15-25(16-12-21)29(26,27)23-20-10-8-9-19(22)18-20/h3,8-10,18,21,23H,1,4-7,11-17H2,2H3
InChIKeyDEJOWHHEPXHDTL-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.64
Rot. Bonds13

About N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide

N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide (PubChem CID 90818412) has the molecular formula C21H34FN3O3S and a molecular weight of 427.59 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
PubChem CID90818412
Molecular FormulaC21H34FN3O3S
Molecular Weight427.59 g/mol
Exact Mass427.23
IUPAC NameN-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H34FN3O3S/c1-3-13-24(2)14-6-4-5-7-17-28-21-11-15-25(16-12-21)29(26,27)23-20-10-8-9-19(22)18-20/h3,8-10,18,21,23H,1,4-7,11-17H2,2H3
InChIKeyDEJOWHHEPXHDTL-UHFFFAOYSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
The IUPAC name of N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide (CID 90818412) is N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide is C=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
The InChIKey is DEJOWHHEPXHDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O3S/c1-3-13-24(2)14-6-4-5-7-17-28-21-11-15-25(16-12-21)29(26,27)23-20-10-8-9-19(22)18-20/h3,8-10,18,21,23H,1,4-7,11-17H2,2H3.
What are the key properties of N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide has a molecular weight of 427.59 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide is sourced from PubChem (CID 90818412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).