(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide

C16H22N2O6S2 — CID 21006809

IUPAC(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN=C2C)cc1OC
InChIInChI=1S/C16H22N2O6S2/c1-11-17-6-7-18(11)13-9-25(19,20)10-16(13)26(21,22)12-4-5-14(23-2)15(8-12)24-3/h4-5,8,13,16H,6-7,9-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyFQWNKPHYOYLXFH-BBRMVZONSA-N
MW402.49 g/mol
LogP0.38
Rot. Bonds5

About (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide (PubChem CID 21006809) has the molecular formula C16H22N2O6S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
PubChem CID21006809
Molecular FormulaC16H22N2O6S2
Molecular Weight402.49 g/mol
Exact Mass402.09
IUPAC Name(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN=C2C)cc1OC
InChIInChI=1S/C16H22N2O6S2/c1-11-17-6-7-18(11)13-9-25(19,20)10-16(13)26(21,22)12-4-5-14(23-2)15(8-12)24-3/h4-5,8,13,16H,6-7,9-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyFQWNKPHYOYLXFH-BBRMVZONSA-N
XLogP0.38
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006207
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006379
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006794
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775359
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006790
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 46306905
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide (CID 21006809) is (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN=C2C)cc1OC.
What is the InChIKey of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is FQWNKPHYOYLXFH-BBRMVZONSA-N. The full InChI is InChI=1S/C16H22N2O6S2/c1-11-17-6-7-18(11)13-9-25(19,20)10-16(13)26(21,22)12-4-5-14(23-2)15(8-12)24-3/h4-5,8,13,16H,6-7,9-10H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 402.49 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).