N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide

C20H17F2N2O4S+ — CID 19850892

IUPACN-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)C[n+]2ccccc2)cc1Oc1ccc(F)cc1F
InChIInChI=1S/C20H16F2N2O4S/c1-29(26,27)23-17-7-5-14(18(25)13-24-9-3-2-4-10-24)11-20(17)28-19-8-6-15(21)12-16(19)22/h2-12H,13H2,1H3/p+1
InChIKeyDMVXFSPUOMZINX-UHFFFAOYSA-O
MW419.43 g/mol
LogP3.30
Rot. Bonds7

About N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide

N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide (PubChem CID 19850892) has the molecular formula C20H17F2N2O4S+ and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide
PubChem CID19850892
Molecular FormulaC20H17F2N2O4S+
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC NameN-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)C[n+]2ccccc2)cc1Oc1ccc(F)cc1F
InChIInChI=1S/C20H16F2N2O4S/c1-29(26,27)23-17-7-5-14(18(25)13-24-9-3-2-4-10-24)11-20(17)28-19-8-6-15(21)12-16(19)22/h2-12H,13H2,1H3/p+1
InChIKeyDMVXFSPUOMZINX-UHFFFAOYSA-O
XLogP3.30
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide (CID 19850892) is N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)C[n+]2ccccc2)cc1Oc1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide?
The InChIKey is DMVXFSPUOMZINX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16F2N2O4S/c1-29(26,27)23-17-7-5-14(18(25)13-24-9-3-2-4-10-24)11-20(17)28-19-8-6-15(21)12-16(19)22/h2-12H,13H2,1H3/p+1.
What are the key properties of N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide?
N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide has a molecular weight of 419.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenoxy)-4-(2-pyridin-1-ium-1-ylacetyl)phenyl]methanesulfonamide is sourced from PubChem (CID 19850892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).