(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide

C22H27FN2O5S2 — CID 39774996

IUPAC(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCOc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2F)CC1
InChIInChI=1S/C22H27FN2O5S2/c1-16-7-8-17(23)21(13-16)32(28,29)22-15-31(26,27)14-19(22)25-11-9-24(10-12-25)18-5-3-4-6-20(18)30-2/h3-8,13,19,22H,9-12,14-15H2,1-2H3/t19-,22-/m0/s1
InChIKeyAHHXKHPQSDOSBK-UGKGYDQZSA-N
MW482.60 g/mol
LogP1.90
Rot. Bonds5

About (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide

(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 39774996) has the molecular formula C22H27FN2O5S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID39774996
Molecular FormulaC22H27FN2O5S2
Molecular Weight482.60 g/mol
Exact Mass482.13
IUPAC Name(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCOc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2F)CC1
InChIInChI=1S/C22H27FN2O5S2/c1-16-7-8-17(23)21(13-16)32(28,29)22-15-31(26,27)14-19(22)25-11-9-24(10-12-25)18-5-3-4-6-20(18)30-2/h3-8,13,19,22H,9-12,14-15H2,1-2H3/t19-,22-/m0/s1
InChIKeyAHHXKHPQSDOSBK-UGKGYDQZSA-N
XLogP1.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775554
(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775097
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897711
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775359
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774724
(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
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide (CID 39774996) is (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide is COc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2F)CC1.
What is the InChIKey of (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is AHHXKHPQSDOSBK-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H27FN2O5S2/c1-16-7-8-17(23)21(13-16)32(28,29)22-15-31(26,27)14-19(22)25-11-9-24(10-12-25)18-5-3-4-6-20(18)30-2/h3-8,13,19,22H,9-12,14-15H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide?
(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 482.60 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 39774996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).