4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide

C16H18FN3O4S2 — CID 164611362

IUPAC4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C16H18FN3O4S2/c17-14-3-1-13(2-4-14)11-19-9-10-25(21,22)20(12-19)15-5-7-16(8-6-15)26(18,23)24/h1-8H,9-12H2,(H2,18,23,24)
InChIKeyMOXXHXUPYUFVOS-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.08
Rot. Bonds4

About 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide

4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide (PubChem CID 164611362) has the molecular formula C16H18FN3O4S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
PubChem CID164611362
Molecular FormulaC16H18FN3O4S2
Molecular Weight399.47 g/mol
Exact Mass399.07
IUPAC Name4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C16H18FN3O4S2/c17-14-3-1-13(2-4-14)11-19-9-10-25(21,22)20(12-19)15-5-7-16(8-6-15)26(18,23)24/h1-8H,9-12H2,(H2,18,23,24)
InChIKeyMOXXHXUPYUFVOS-UHFFFAOYSA-N
XLogP1.08
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide 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 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide (CID 164611362) is 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The InChIKey is MOXXHXUPYUFVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S2/c17-14-3-1-13(2-4-14)11-19-9-10-25(21,22)20(12-19)15-5-7-16(8-6-15)26(18,23)24/h1-8H,9-12H2,(H2,18,23,24).
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide has a molecular weight of 399.47 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide is sourced from PubChem (CID 164611362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).