(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide

C21H25NO5S2 — CID 124655721

IUPAC(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
SMILESCCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H25NO5S2/c1-2-27-18-7-9-19(10-8-18)29(25,26)21-15-28(23,24)14-20(21)22-12-11-16-5-3-4-6-17(16)13-22/h3-10,20-21H,2,11-15H2,1H3/t20-,21-/m1/s1
InChIKeyFBHAIPTVWSRFJQ-NHCUHLMSSA-N
MW435.57 g/mol
LogP2.08
Rot. Bonds5

About (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide

(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 124655721) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID124655721
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Name(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
SMILESCCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H25NO5S2/c1-2-27-18-7-9-19(10-8-18)29(25,26)21-15-28(23,24)14-20(21)22-12-11-16-5-3-4-6-17(16)13-22/h3-10,20-21H,2,11-15H2,1H3/t20-,21-/m1/s1
InChIKeyFBHAIPTVWSRFJQ-NHCUHLMSSA-N
XLogP2.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006639
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
CID 39775180
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
CID 98754195
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 20897733
N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide
CID 2336192
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 39774449
(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
CID 51834795
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
CID 39774774

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide (CID 124655721) is (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide is CCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCc3ccccc3C2)cc1.
What is the InChIKey of (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is FBHAIPTVWSRFJQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-2-27-18-7-9-19(10-8-18)29(25,26)21-15-28(23,24)14-20(21)22-12-11-16-5-3-4-6-17(16)13-22/h3-10,20-21H,2,11-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide?
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 435.57 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 124655721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).