4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide

C21H33F2N3O3S — CID 10114486

IUPAC4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide
SMILESCN(CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2)CC1)C1CC1
InChIInChI=1S/C21H33F2N3O3S/c1-25(18-7-8-18)12-4-2-3-5-15-29-19-10-13-26(14-11-19)30(27,28)24-17-6-9-20(22)21(23)16-17/h6,9,16,18-19,24H,2-5,7-8,10-15H2,1H3
InChIKeyFEGHNYMPPZTIDC-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.76
Rot. Bonds12

About 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide

4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide (PubChem CID 10114486) has the molecular formula C21H33F2N3O3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide
PubChem CID10114486
Molecular FormulaC21H33F2N3O3S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Name4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide
SMILESCN(CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2)CC1)C1CC1
InChIInChI=1S/C21H33F2N3O3S/c1-25(18-7-8-18)12-4-2-3-5-15-29-19-10-13-26(14-11-19)30(27,28)24-17-6-9-20(22)21(23)16-17/h6,9,16,18-19,24H,2-5,7-8,10-15H2,1H3
InChIKeyFEGHNYMPPZTIDC-UHFFFAOYSA-N
XLogP3.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide (CID 10114486) is 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide is CN(CCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2)CC1)C1CC1.
What is the InChIKey of 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide?
The InChIKey is FEGHNYMPPZTIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3S/c1-25(18-7-8-18)12-4-2-3-5-15-29-19-10-13-26(14-11-19)30(27,28)24-17-6-9-20(22)21(23)16-17/h6,9,16,18-19,24H,2-5,7-8,10-15H2,1H3.
What are the key properties of 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide?
4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide has a molecular weight of 445.58 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide is sourced from PubChem (CID 10114486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).