(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol

C18H22FN3O3S — CID 59778715

IUPAC(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
SMILESCNC[C@H](O)CCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H22FN3O3S/c1-20-13-14(23)7-6-12-21-17-10-4-5-11-18(17)22(26(21,24)25)16-9-3-2-8-15(16)19/h2-5,8-11,14,20,23H,6-7,12-13H2,1H3/t14-/m1/s1
InChIKeyCGGYJLZRIMYXGE-CQSZACIVSA-N
MW379.46 g/mol
LogP2.39
Rot. Bonds7

About (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol

(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol (PubChem CID 59778715) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol.

Molecular Properties

Compound Name(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
PubChem CID59778715
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
SMILESCNC[C@H](O)CCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H22FN3O3S/c1-20-13-14(23)7-6-12-21-17-10-4-5-11-18(17)22(26(21,24)25)16-9-3-2-8-15(16)19/h2-5,8-11,14,20,23H,6-7,12-13H2,1H3/t14-/m1/s1
InChIKeyCGGYJLZRIMYXGE-CQSZACIVSA-N
XLogP2.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol?
The IUPAC name of (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol (CID 59778715) is (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol.
What is the SMILES notation for (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol?
The canonical SMILES for (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol is CNC[C@H](O)CCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol?
The InChIKey is CGGYJLZRIMYXGE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-20-13-14(23)7-6-12-21-17-10-4-5-11-18(17)22(26(21,24)25)16-9-3-2-8-15(16)19/h2-5,8-11,14,20,23H,6-7,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol?
(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol has a molecular weight of 379.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol is sourced from PubChem (CID 59778715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).