(2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol

C17H21N3O3S — CID 46830791

IUPAC(2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol
SMILESCNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3/t15-/m0/s1
InChIKeyOIFBYCGNUDQJBL-HNNXBMFYSA-N
MW347.44 g/mol
LogP1.86
Rot. Bonds6

About (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol

(2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol (PubChem CID 46830791) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol
PubChem CID46830791
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol
SMILESCNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3/t15-/m0/s1
InChIKeyOIFBYCGNUDQJBL-HNNXBMFYSA-N
XLogP1.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol?
The IUPAC name of (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol (CID 46830791) is (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol.
What is the SMILES notation for (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol?
The canonical SMILES for (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol is CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol?
The InChIKey is OIFBYCGNUDQJBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol?
(2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol has a molecular weight of 347.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-1-(methylamino)butan-2-ol is sourced from PubChem (CID 46830791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).