(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide

C20H26N4O5S2 — CID 39775362

IUPAC(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C20H26N4O5S2/c1-15-12-16(4-5-18(15)29-2)31(27,28)19-14-30(25,26)13-17(19)23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12,17,19H,8-11,13-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyNUEXXFSDKXDZIY-HKUYNNGSSA-N
MW466.59 g/mol
LogP0.56
Rot. Bonds5

About (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 39775362) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID39775362
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC Name(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C20H26N4O5S2/c1-15-12-16(4-5-18(15)29-2)31(27,28)19-14-30(25,26)13-17(19)23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12,17,19H,8-11,13-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyNUEXXFSDKXDZIY-HKUYNNGSSA-N
XLogP0.56
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775359
3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 45370258
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
(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-3-carboxylate
CID 46306905
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
(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-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006809
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774996
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide (CID 39775362) is (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1C.
What is the InChIKey of (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is NUEXXFSDKXDZIY-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c1-15-12-16(4-5-18(15)29-2)31(27,28)19-14-30(25,26)13-17(19)23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12,17,19H,8-11,13-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 466.59 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 39775362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).