(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol

C10H12ClN3O3S — CID 154701976

IUPAC(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol
SMILESC[C@@H](CO)C1=NS(=O)(=O)c2cc(Cl)ccc2N1N
InChIInChI=1S/C10H12ClN3O3S/c1-6(5-15)10-13-18(16,17)9-4-7(11)2-3-8(9)14(10)12/h2-4,6,15H,5,12H2,1H3/t6-/m0/s1
InChIKeyMWZYSSPAQSUZRK-LURJTMIESA-N
MW289.74 g/mol
LogP0.75
Rot. Bonds2

About (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol

(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol (PubChem CID 154701976) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol
PubChem CID154701976
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol
SMILESC[C@@H](CO)C1=NS(=O)(=O)c2cc(Cl)ccc2N1N
InChIInChI=1S/C10H12ClN3O3S/c1-6(5-15)10-13-18(16,17)9-4-7(11)2-3-8(9)14(10)12/h2-4,6,15H,5,12H2,1H3/t6-/m0/s1
InChIKeyMWZYSSPAQSUZRK-LURJTMIESA-N
XLogP0.75
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 172855810
7-chloro-3-[(1R)-1-cyclohexylethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 150513883
(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate
CID 140762132
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
6-chloro-3-propan-2-yloxy-1,2-benzothiazole 1,1-dioxide
CID 117061278
N-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354524
N-[(1S)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354525
2-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374990
7-chloro-3-methyl-4H-1λ6,2-benzothiazine 1,1-dioxide
CID 158107838
7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 167948445
5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 151698571
N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide
CID 46591327

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol?
The IUPAC name of (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol (CID 154701976) is (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol.
What is the SMILES notation for (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol?
The canonical SMILES for (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol is C[C@@H](CO)C1=NS(=O)(=O)c2cc(Cl)ccc2N1N.
What is the InChIKey of (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol?
The InChIKey is MWZYSSPAQSUZRK-LURJTMIESA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c1-6(5-15)10-13-18(16,17)9-4-7(11)2-3-8(9)14(10)12/h2-4,6,15H,5,12H2,1H3/t6-/m0/s1.
What are the key properties of (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol?
(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol has a molecular weight of 289.74 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol is sourced from PubChem (CID 154701976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).