(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide

C21H25FN2O4S2 — CID 39775097

IUPAC(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25FN2O4S2/c1-16-13-17(22)7-8-20(16)30(27,28)21-15-29(25,26)14-19(21)24-11-9-23(10-12-24)18-5-3-2-4-6-18/h2-8,13,19,21H,9-12,14-15H2,1H3/t19-,21-/m0/s1
InChIKeyOVAOVJPADXFPPE-FPOVZHCZSA-N
MW452.57 g/mol
LogP1.90
Rot. Bonds4

About (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 39775097) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID39775097
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC Name(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25FN2O4S2/c1-16-13-17(22)7-8-20(16)30(27,28)21-15-29(25,26)14-19(21)24-11-9-23(10-12-24)18-5-3-2-4-6-18/h2-8,13,19,21H,9-12,14-15H2,1H3/t19-,21-/m0/s1
InChIKeyOVAOVJPADXFPPE-FPOVZHCZSA-N
XLogP1.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide (CID 39775097) is (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide is Cc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccc2)CC1.
What is the InChIKey of (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is OVAOVJPADXFPPE-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-16-13-17(22)7-8-20(16)30(27,28)21-15-29(25,26)14-19(21)24-11-9-23(10-12-24)18-5-3-2-4-6-18/h2-8,13,19,21H,9-12,14-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 452.57 g/mol, XLogP of 1.90, 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-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 39775097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).