N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide

C13H18F2N2O2S — CID 91661194

IUPACN-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(F)c(N2CCCCC2)c(F)c1
InChIInChI=1S/C13H18F2N2O2S/c1-2-20(18,19)16-10-8-11(14)13(12(15)9-10)17-6-4-3-5-7-17/h8-9,16H,2-7H2,1H3
InChIKeyDQBJRDVTNYZZHC-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.72
Rot. Bonds4

About N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide

N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide (PubChem CID 91661194) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide
PubChem CID91661194
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC NameN-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(F)c(N2CCCCC2)c(F)c1
InChIInChI=1S/C13H18F2N2O2S/c1-2-20(18,19)16-10-8-11(14)13(12(15)9-10)17-6-4-3-5-7-17/h8-9,16H,2-7H2,1H3
InChIKeyDQBJRDVTNYZZHC-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide?
The IUPAC name of N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide (CID 91661194) is N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide.
What is the SMILES notation for N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide?
The canonical SMILES for N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide is CCS(=O)(=O)Nc1cc(F)c(N2CCCCC2)c(F)c1.
What is the InChIKey of N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide?
The InChIKey is DQBJRDVTNYZZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-2-20(18,19)16-10-8-11(14)13(12(15)9-10)17-6-4-3-5-7-17/h8-9,16H,2-7H2,1H3.
What are the key properties of N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide?
N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide has a molecular weight of 304.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide is sourced from PubChem (CID 91661194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).