(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine

C22H28FN3O5S — CID 93000476

IUPAC(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine
SMILESCOc1ccc(OC)c([C@H]2[C@H](S(=O)(=O)N3CCN(c4ccccc4F)CC3)CON2C)c1
InChIInChI=1S/C22H28FN3O5S/c1-24-22(17-14-16(29-2)8-9-20(17)30-3)21(15-31-24)32(27,28)26-12-10-25(11-13-26)19-7-5-4-6-18(19)23/h4-9,14,21-22H,10-13,15H2,1-3H3/t21-,22+/m1/s1
InChIKeyMJZKPKXBPMPETM-YADHBBJMSA-N
MW465.55 g/mol
LogP2.28
Rot. Bonds6

About (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine

(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine (PubChem CID 93000476) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine
PubChem CID93000476
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine
SMILESCOc1ccc(OC)c([C@H]2[C@H](S(=O)(=O)N3CCN(c4ccccc4F)CC3)CON2C)c1
InChIInChI=1S/C22H28FN3O5S/c1-24-22(17-14-16(29-2)8-9-20(17)30-3)21(15-31-24)32(27,28)26-12-10-25(11-13-26)19-7-5-4-6-18(19)23/h4-9,14,21-22H,10-13,15H2,1-3H3/t21-,22+/m1/s1
InChIKeyMJZKPKXBPMPETM-YADHBBJMSA-N
XLogP2.28
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
3-(2,5-dimethoxyphenyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazolidine-4-sulfonamide
CID 42851273
8-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4859236
1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 93228945
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
1-(2-fluorophenyl)-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1334438
1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 98401775
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040
[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine?
The IUPAC name of (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine (CID 93000476) is (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine.
What is the SMILES notation for (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine?
The canonical SMILES for (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine is COc1ccc(OC)c([C@H]2[C@H](S(=O)(=O)N3CCN(c4ccccc4F)CC3)CON2C)c1.
What is the InChIKey of (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine?
The InChIKey is MJZKPKXBPMPETM-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-24-22(17-14-16(29-2)8-9-20(17)30-3)21(15-31-24)32(27,28)26-12-10-25(11-13-26)19-7-5-4-6-18(19)23/h4-9,14,21-22H,10-13,15H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine?
(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine has a molecular weight of 465.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine is sourced from PubChem (CID 93000476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).