(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol

C11H13N3O3S2 — CID 146346248

IUPAC(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol
SMILESNc1nc2ccc(S(=O)(=O)N3CC[C@H](O)C3)cc2s1
InChIInChI=1S/C11H13N3O3S2/c12-11-13-9-2-1-8(5-10(9)18-11)19(16,17)14-4-3-7(15)6-14/h1-2,5,7,15H,3-4,6H2,(H2,12,13)/t7-/m0/s1
InChIKeyAXGOINPWQGOQMK-ZETCQYMHSA-N
MW299.38 g/mol
LogP0.63
Rot. Bonds2

About (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol

(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol (PubChem CID 146346248) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol
PubChem CID146346248
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol
SMILESNc1nc2ccc(S(=O)(=O)N3CC[C@H](O)C3)cc2s1
InChIInChI=1S/C11H13N3O3S2/c12-11-13-9-2-1-8(5-10(9)18-11)19(16,17)14-4-3-7(15)6-14/h1-2,5,7,15H,3-4,6H2,(H2,12,13)/t7-/m0/s1
InChIKeyAXGOINPWQGOQMK-ZETCQYMHSA-N
XLogP0.63
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
1-(3-aminophenyl)sulfonylpyrrolidin-3-ol
CID 62917852
(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087
1-(2-aminoquinolin-6-yl)sulfonylpiperidin-4-ol
CID 62143522
2-amino-1,3-benzothiazole-6-sulfonyl fluoride
CID 130156167
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972101
(3S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-ol
CID 79031039
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
1-(4-iodophenyl)sulfonylpyrrolidin-3-ol
CID 62918644
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
1-(3-hydroxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258512
1-(4-hydrazinylphenyl)sulfonylpyrrolidin-3-ol
CID 62941759

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol (CID 146346248) is (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol is Nc1nc2ccc(S(=O)(=O)N3CC[C@H](O)C3)cc2s1.
What is the InChIKey of (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol?
The InChIKey is AXGOINPWQGOQMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c12-11-13-9-2-1-8(5-10(9)18-11)19(16,17)14-4-3-7(15)6-14/h1-2,5,7,15H,3-4,6H2,(H2,12,13)/t7-/m0/s1.
What are the key properties of (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol?
(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol has a molecular weight of 299.38 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 146346248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).