N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide

C13H19FN4O4S2 — CID 51351979

IUPACN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C13H19FN4O4S2/c1-4-23(19,20)17-9-5-6-11(14)10(7-9)13(2)8-24(21,22)18(3)12(15)16-13/h5-7,17H,4,8H2,1-3H3,(H2,15,16)/t13-/m0/s1
InChIKeyNUZNILAGPBXXDW-ZDUSSCGKSA-N
MW378.45 g/mol
LogP0.39
Rot. Bonds4

About N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide (PubChem CID 51351979) has the molecular formula C13H19FN4O4S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide
PubChem CID51351979
Molecular FormulaC13H19FN4O4S2
Molecular Weight378.45 g/mol
Exact Mass378.08
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C13H19FN4O4S2/c1-4-23(19,20)17-9-5-6-11(14)10(7-9)13(2)8-24(21,22)18(3)12(15)16-13/h5-7,17H,4,8H2,1-3H3,(H2,15,16)/t13-/m0/s1
InChIKeyNUZNILAGPBXXDW-ZDUSSCGKSA-N
XLogP0.39
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide (CID 51351979) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(N)=N2)c1.
What is the InChIKey of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide?
The InChIKey is NUZNILAGPBXXDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19FN4O4S2/c1-4-23(19,20)17-9-5-6-11(14)10(7-9)13(2)8-24(21,22)18(3)12(15)16-13/h5-7,17H,4,8H2,1-3H3,(H2,15,16)/t13-/m0/s1.
What are the key properties of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide?
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 51351979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).