(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol

C10H10FN3O3S2 — CID 131927977

IUPAC(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
SMILESO=S(=O)(c1cccc2nsnc12)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C10H10FN3O3S2/c11-6-4-14(5-8(6)15)19(16,17)9-3-1-2-7-10(9)13-18-12-7/h1-3,6,8,15H,4-5H2/t6-,8-/m1/s1
InChIKeyDWPWIGUJELNZQI-HTRCEHHLSA-N
MW303.34 g/mol
LogP0.39
Rot. Bonds2

About (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol

(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol (PubChem CID 131927977) has the molecular formula C10H10FN3O3S2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
PubChem CID131927977
Molecular FormulaC10H10FN3O3S2
Molecular Weight303.34 g/mol
Exact Mass303.01
IUPAC Name(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
SMILESO=S(=O)(c1cccc2nsnc12)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C10H10FN3O3S2/c11-6-4-14(5-8(6)15)19(16,17)9-3-1-2-7-10(9)13-18-12-7/h1-3,6,8,15H,4-5H2/t6-,8-/m1/s1
InChIKeyDWPWIGUJELNZQI-HTRCEHHLSA-N
XLogP0.39
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 163339965
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 4071729
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
(3R,4R)-4-fluoro-1-naphthalen-1-ylsulfonylpyrrolidin-3-ol
CID 131909896
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol (CID 131927977) is (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol is O=S(=O)(c1cccc2nsnc12)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol?
The InChIKey is DWPWIGUJELNZQI-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H10FN3O3S2/c11-6-4-14(5-8(6)15)19(16,17)9-3-1-2-7-10(9)13-18-12-7/h1-3,6,8,15H,4-5H2/t6-,8-/m1/s1.
What are the key properties of (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol has a molecular weight of 303.34 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 131927977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).