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

C16H23FN2O4S2 — CID 21006172

IUPAC(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C)CC2)ccc1F
InChIInChI=1S/C16H23FN2O4S2/c1-12-9-13(3-4-14(12)17)25(22,23)16-11-24(20,21)10-15(16)19-7-5-18(2)6-8-19/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyZEFIRPANYANXOY-HOTGVXAUSA-N
MW390.50 g/mol
LogP0.32
Rot. Bonds3

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

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 21006172) has the molecular formula C16H23FN2O4S2 and a molecular weight of 390.50 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID21006172
Molecular FormulaC16H23FN2O4S2
Molecular Weight390.50 g/mol
Exact Mass390.11
IUPAC Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C)CC2)ccc1F
InChIInChI=1S/C16H23FN2O4S2/c1-12-9-13(3-4-14(12)17)25(22,23)16-11-24(20,21)10-15(16)19-7-5-18(2)6-8-19/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyZEFIRPANYANXOY-HOTGVXAUSA-N
XLogP0.32
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006207
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655508
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
CID 39774774
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774724

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide (CID 21006172) is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C)CC2)ccc1F.
What is the InChIKey of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is ZEFIRPANYANXOY-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23FN2O4S2/c1-12-9-13(3-4-14(12)17)25(22,23)16-11-24(20,21)10-15(16)19-7-5-18(2)6-8-19/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 390.50 g/mol, XLogP of 0.32, 3 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-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).