(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide

C22H27ClN2O5S2 — CID 39775359

IUPAC(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIInChI=1S/C22H27ClN2O5S2/c1-16-12-19(6-7-21(16)30-2)32(28,29)22-15-31(26,27)14-20(22)25-10-8-24(9-11-25)18-5-3-4-17(23)13-18/h3-7,12-13,20,22H,8-11,14-15H2,1-2H3/t20-,22-/m0/s1
InChIKeySGYZJYGLEXMAQL-UNMCSNQZSA-N
MW499.05 g/mol
LogP2.42
Rot. Bonds5

About (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide

(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 39775359) has the molecular formula C22H27ClN2O5S2 and a molecular weight of 499.05 g/mol. Its IUPAC name is (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID39775359
Molecular FormulaC22H27ClN2O5S2
Molecular Weight499.05 g/mol
Exact Mass498.10
IUPAC Name(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIInChI=1S/C22H27ClN2O5S2/c1-16-12-19(6-7-21(16)30-2)32(28,29)22-15-31(26,27)14-20(22)25-10-8-24(9-11-25)18-5-3-4-17(23)13-18/h3-7,12-13,20,22H,8-11,14-15H2,1-2H3/t20-,22-/m0/s1
InChIKeySGYZJYGLEXMAQL-UNMCSNQZSA-N
XLogP2.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775554
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 46306905
(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-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
(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-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775097
(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774996
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide (CID 39775359) is (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1C.
What is the InChIKey of (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is SGYZJYGLEXMAQL-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H27ClN2O5S2/c1-16-12-19(6-7-21(16)30-2)32(28,29)22-15-31(26,27)14-20(22)25-10-8-24(9-11-25)18-5-3-4-17(23)13-18/h3-7,12-13,20,22H,8-11,14-15H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 499.05 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 39775359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).