(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

C15H21NO6S3 — CID 20897704

IUPAC(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C15H21NO6S3/c17-24(18)10-12(13(11-24)25(19,20)14-2-1-9-23-14)16-5-3-15(4-6-16)21-7-8-22-15/h1-2,9,12-13H,3-8,10-11H2/t12-,13-/m0/s1
InChIKeyGLCZECAGTMWTKJ-STQMWFEESA-N
MW407.54 g/mol
LogP0.53
Rot. Bonds3

About (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 20897704) has the molecular formula C15H21NO6S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID20897704
Molecular FormulaC15H21NO6S3
Molecular Weight407.54 g/mol
Exact Mass407.05
IUPAC Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C15H21NO6S3/c17-24(18)10-12(13(11-24)25(19,20)14-2-1-9-23-14)16-5-3-15(4-6-16)21-7-8-22-15/h1-2,9,12-13H,3-8,10-11H2/t12-,13-/m0/s1
InChIKeyGLCZECAGTMWTKJ-STQMWFEESA-N
XLogP0.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006660
(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 21005923
1-[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxamide
CID 20897697
(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 125345847
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897711
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775691
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate
CID 142599479
N-ethyl-7-thiophen-2-ylsulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64646395
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3R,4S)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647869

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 20897704) is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is GLCZECAGTMWTKJ-STQMWFEESA-N. The full InChI is InChI=1S/C15H21NO6S3/c17-24(18)10-12(13(11-24)25(19,20)14-2-1-9-23-14)16-5-3-15(4-6-16)21-7-8-22-15/h1-2,9,12-13H,3-8,10-11H2/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 407.54 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).