(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide

C18H25NO4S2 — CID 39774774

IUPAC(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCC2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C18H25NO4S2/c20-24(21)12-17(19-9-3-4-10-19)18(13-24)25(22,23)16-8-7-14-5-1-2-6-15(14)11-16/h7-8,11,17-18H,1-6,9-10,12-13H2/t17-,18-/m0/s1
InChIKeyKXRRYOIIHCSCTN-ROUUACIJSA-N
MW383.54 g/mol
LogP1.60
Rot. Bonds3

About (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide

(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide (PubChem CID 39774774) has the molecular formula C18H25NO4S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
PubChem CID39774774
Molecular FormulaC18H25NO4S2
Molecular Weight383.54 g/mol
Exact Mass383.12
IUPAC Name(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCC2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C18H25NO4S2/c20-24(21)12-17(19-9-3-4-10-19)18(13-24)25(22,23)16-8-7-14-5-1-2-6-15(14)11-16/h7-8,11,17-18H,1-6,9-10,12-13H2/t17-,18-/m0/s1
InChIKeyKXRRYOIIHCSCTN-ROUUACIJSA-N
XLogP1.60
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774882
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate
CID 39774866
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 20897733
(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774805
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 46306905
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide (CID 39774774) is (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCCC2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1.
What is the InChIKey of (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide?
The InChIKey is KXRRYOIIHCSCTN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H25NO4S2/c20-24(21)12-17(19-9-3-4-10-19)18(13-24)25(22,23)16-8-7-14-5-1-2-6-15(14)11-16/h7-8,11,17-18H,1-6,9-10,12-13H2/t17-,18-/m0/s1.
What are the key properties of (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide?
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide has a molecular weight of 383.54 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide is sourced from PubChem (CID 39774774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).