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

C21H33F2N3O3S — CID 90693514

IUPACN-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-3-12-25(2)13-6-4-5-7-16-29-19-10-14-26(15-11-19)30(27,28)24-21-9-8-18(22)17-20(21)23/h3,8-9,17,19,24H,1,4-7,10-16H2,2H3
InChIKeyCWGKQGHUEPYNFY-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.78
Rot. Bonds13

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

N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide (PubChem CID 90693514) has the molecular formula C21H33F2N3O3S and a molecular weight of 445.58 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
PubChem CID90693514
Molecular FormulaC21H33F2N3O3S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC NameN-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-3-12-25(2)13-6-4-5-7-16-29-19-10-14-26(15-11-19)30(27,28)24-21-9-8-18(22)17-20(21)23/h3,8-9,17,19,24H,1,4-7,10-16H2,2H3
InChIKeyCWGKQGHUEPYNFY-UHFFFAOYSA-N
XLogP3.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.78
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-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide (CID 90693514) is N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide is C=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
The InChIKey is CWGKQGHUEPYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3S/c1-3-12-25(2)13-6-4-5-7-16-29-19-10-14-26(15-11-19)30(27,28)24-21-9-8-18(22)17-20(21)23/h3,8-9,17,19,24H,1,4-7,10-16H2,2H3.
What are the key properties of N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide?
N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide has a molecular weight of 445.58 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide is sourced from PubChem (CID 90693514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).