(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol

C11H13N3O4S2 — CID 56898413

IUPAC(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
SMILESO=S(=O)(c1cccc2nsnc12)N1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H13N3O4S2/c15-8-4-5-14(6-9(8)16)20(17,18)10-3-1-2-7-11(10)13-19-12-7/h1-3,8-9,15-16H,4-6H2/t8-,9-/m0/s1
InChIKeyFGFUVVIREHSFPX-IUCAKERBSA-N
MW315.38 g/mol
LogP-0.19
Rot. Bonds2

About (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol

(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol (PubChem CID 56898413) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
PubChem CID56898413
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
SMILESO=S(=O)(c1cccc2nsnc12)N1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H13N3O4S2/c15-8-4-5-14(6-9(8)16)20(17,18)10-3-1-2-7-11(10)13-19-12-7/h1-3,8-9,15-16H,4-6H2/t8-,9-/m0/s1
InChIKeyFGFUVVIREHSFPX-IUCAKERBSA-N
XLogP-0.19
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
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
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol (CID 56898413) is (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol is O=S(=O)(c1cccc2nsnc12)N1CC[C@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol?
The InChIKey is FGFUVVIREHSFPX-IUCAKERBSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c15-8-4-5-14(6-9(8)16)20(17,18)10-3-1-2-7-11(10)13-19-12-7/h1-3,8-9,15-16H,4-6H2/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol?
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol has a molecular weight of 315.38 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol is sourced from PubChem (CID 56898413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).