N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide

C16H18FN3O5S2 — CID 87841507

IUPACN-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3CCF)cc1
InChIInChI=1S/C16H18FN3O5S2/c1-26(21,22)19-12-2-4-13(5-3-12)25-14-6-7-15-16(10-14)27(23,24)18-11-20(15)9-8-17/h2-7,10,18-19H,8-9,11H2,1H3
InChIKeyDOJCIEVYBLIEPJ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.88
Rot. Bonds6

About N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide

N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide (PubChem CID 87841507) has the molecular formula C16H18FN3O5S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide
PubChem CID87841507
Molecular FormulaC16H18FN3O5S2
Molecular Weight415.47 g/mol
Exact Mass415.07
IUPAC NameN-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3CCF)cc1
InChIInChI=1S/C16H18FN3O5S2/c1-26(21,22)19-12-2-4-13(5-3-12)25-14-6-7-15-16(10-14)27(23,24)18-11-20(15)9-8-17/h2-7,10,18-19H,8-9,11H2,1H3
InChIKeyDOJCIEVYBLIEPJ-UHFFFAOYSA-N
XLogP1.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide (CID 87841507) is N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3CCF)cc1.
What is the InChIKey of N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide?
The InChIKey is DOJCIEVYBLIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5S2/c1-26(21,22)19-12-2-4-13(5-3-12)25-14-6-7-15-16(10-14)27(23,24)18-11-20(15)9-8-17/h2-7,10,18-19H,8-9,11H2,1H3.
What are the key properties of N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide?
N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide has a molecular weight of 415.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 87841507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).