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

C18H22FN3O4S2 — CID 164611763

IUPAC4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C18H22FN3O4S2/c19-17-5-1-16(2-6-17)13-21-11-12-27(23,24)22(14-21)10-9-15-3-7-18(8-4-15)28(20,25)26/h1-8H,9-14H2,(H2,20,25,26)
InChIKeyWZOFVGBBJCYAIV-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.12
Rot. Bonds6

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

4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (PubChem CID 164611763) has the molecular formula C18H22FN3O4S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
PubChem CID164611763
Molecular FormulaC18H22FN3O4S2
Molecular Weight427.52 g/mol
Exact Mass427.10
IUPAC Name4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C18H22FN3O4S2/c19-17-5-1-16(2-6-17)13-21-11-12-27(23,24)22(14-21)10-9-15-3-7-18(8-4-15)28(20,25)26/h1-8H,9-14H2,(H2,20,25,26)
InChIKeyWZOFVGBBJCYAIV-UHFFFAOYSA-N
XLogP1.12
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (CID 164611763) is 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1.
What is the InChIKey of 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is WZOFVGBBJCYAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S2/c19-17-5-1-16(2-6-17)13-21-11-12-27(23,24)22(14-21)10-9-15-3-7-18(8-4-15)28(20,25)26/h1-8H,9-14H2,(H2,20,25,26).
What are the key properties of 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 164611763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).