(2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol

C18H21FN4O3S — CID 166313075

IUPAC(2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol
SMILESCN(C)c1cccc([C@H](CO)NCC2=NS(=O)(=O)c3c(F)cccc3N2)c1
InChIInChI=1S/C18H21FN4O3S/c1-23(2)13-6-3-5-12(9-13)16(11-24)20-10-17-21-15-8-4-7-14(19)18(15)27(25,26)22-17/h3-9,16,20,24H,10-11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyDFJUBLBSUQOARH-INIZCTEOSA-N
MW392.46 g/mol
LogP1.73
Rot. Bonds6

About (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol

(2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol (PubChem CID 166313075) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol.

Molecular Properties

Compound Name(2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol
PubChem CID166313075
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name(2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol
SMILESCN(C)c1cccc([C@H](CO)NCC2=NS(=O)(=O)c3c(F)cccc3N2)c1
InChIInChI=1S/C18H21FN4O3S/c1-23(2)13-6-3-5-12(9-13)16(11-24)20-10-17-21-15-8-4-7-14(19)18(15)27(25,26)22-17/h3-9,16,20,24H,10-11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyDFJUBLBSUQOARH-INIZCTEOSA-N
XLogP1.73
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol 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 (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol?
The IUPAC name of (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol (CID 166313075) is (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol.
What is the SMILES notation for (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol?
The canonical SMILES for (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol is CN(C)c1cccc([C@H](CO)NCC2=NS(=O)(=O)c3c(F)cccc3N2)c1.
What is the InChIKey of (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol?
The InChIKey is DFJUBLBSUQOARH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-23(2)13-6-3-5-12(9-13)16(11-24)20-10-17-21-15-8-4-7-14(19)18(15)27(25,26)22-17/h3-9,16,20,24H,10-11H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol?
(2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol has a molecular weight of 392.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(dimethylamino)phenyl]-2-[(8-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]ethanol is sourced from PubChem (CID 166313075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).