(2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

C17H19F2N3O3S — CID 46831392

IUPAC(2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
SMILESCNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIInChI=1S/C17H19F2N3O3S/c1-20-11-13(23)8-9-21-15-4-2-3-5-16(15)22(26(21,24)25)17-10-12(18)6-7-14(17)19/h2-7,10,13,20,23H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyUJEHPOIYQOLYRD-ZDUSSCGKSA-N
MW383.42 g/mol
LogP2.14
Rot. Bonds6

About (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

(2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (PubChem CID 46831392) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
PubChem CID46831392
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name(2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
SMILESCNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIInChI=1S/C17H19F2N3O3S/c1-20-11-13(23)8-9-21-15-4-2-3-5-16(15)22(26(21,24)25)17-10-12(18)6-7-14(17)19/h2-7,10,13,20,23H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyUJEHPOIYQOLYRD-ZDUSSCGKSA-N
XLogP2.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The IUPAC name of (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (CID 46831392) is (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.
What is the SMILES notation for (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The canonical SMILES for (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O.
What is the InChIKey of (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The InChIKey is UJEHPOIYQOLYRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-20-11-13(23)8-9-21-15-4-2-3-5-16(15)22(26(21,24)25)17-10-12(18)6-7-14(17)19/h2-7,10,13,20,23H,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
(2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol has a molecular weight of 383.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2,5-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is sourced from PubChem (CID 46831392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).