(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine

C15H14ClN3O2S — CID 130339730

IUPAC(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
SMILESC[C@H](N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c1-10(17)15-18-13-9-5-8-12(16)14(13)22(20,21)19(15)11-6-3-2-4-7-11/h2-10H,17H2,1H3/t10-/m0/s1
InChIKeyPQJIDONMOJDGJN-JTQLQIEISA-N
MW335.82 g/mol
LogP2.93
Rot. Bonds2

About (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine

(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine (PubChem CID 130339730) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
PubChem CID130339730
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
SMILESC[C@H](N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c1-10(17)15-18-13-9-5-8-12(16)14(13)22(20,21)19(15)11-6-3-2-4-7-11/h2-10H,17H2,1H3/t10-/m0/s1
InChIKeyPQJIDONMOJDGJN-JTQLQIEISA-N
XLogP2.93
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
CID 130339729
1-(1,1-dioxo-2-phenylpyrazino[2,3-e][1,2,4]thiadiazin-3-yl)ethanamine
CID 130338634
(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine
CID 175489947
1-(2,3-dichlorophenyl)ethanamine chloride
CID 51371192
(1S)-1-(3-chloro-2-pyridinyl)ethanamine
CID 103663393
6-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-3-amine
CID 83122536
1-(4-chloro-1-methylindazol-3-yl)ethanamine
CID 112716436
1-(3-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 154878722
4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
CID 59613865
(1R)-1-[3-(3-chlorophenyl)imidazol-4-yl]ethanamine
CID 104941553
1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671186
(2-chlorophenyl)-(3-methyltriazol-4-yl)methanamine
CID 114687461

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
The IUPAC name of (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine (CID 130339730) is (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine.
What is the SMILES notation for (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
The canonical SMILES for (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine is C[C@H](N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
The InChIKey is PQJIDONMOJDGJN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-10(17)15-18-13-9-5-8-12(16)14(13)22(20,21)19(15)11-6-3-2-4-7-11/h2-10H,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine has a molecular weight of 335.82 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine is sourced from PubChem (CID 130339730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).