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

C16H22N2O4S2 — CID 21006379

IUPAC(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN=C2C)cc1
InChIInChI=1S/C16H22N2O4S2/c1-3-13-4-6-14(7-5-13)24(21,22)16-11-23(19,20)10-15(16)18-9-8-17-12(18)2/h4-7,15-16H,3,8-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyMDPZEGOZOITAMT-HOTGVXAUSA-N
MW370.50 g/mol
LogP0.92
Rot. Bonds4

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

(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide (PubChem CID 21006379) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
PubChem CID21006379
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN=C2C)cc1
InChIInChI=1S/C16H22N2O4S2/c1-3-13-4-6-14(7-5-13)24(21,22)16-11-23(19,20)10-15(16)18-9-8-17-12(18)2/h4-7,15-16H,3,8-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyMDPZEGOZOITAMT-HOTGVXAUSA-N
XLogP0.92
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006809
(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
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929
(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine
CID 39774522
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide (CID 21006379) is (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide is CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN=C2C)cc1.
What is the InChIKey of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is MDPZEGOZOITAMT-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-3-13-4-6-14(7-5-13)24(21,22)16-11-23(19,20)10-15(16)18-9-8-17-12(18)2/h4-7,15-16H,3,8-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 370.50 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).