(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide

C17H23FN2O2S — CID 97339101

IUPAC(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN([C@@H]3CCc4c(F)cccc43)CC2)C1
InChIInChI=1S/C17H23FN2O2S/c18-16-3-1-2-15-14(16)4-5-17(15)20-9-7-19(8-10-20)13-6-11-23(21,22)12-13/h1-3,13,17H,4-12H2/t13-,17+/m0/s1
InChIKeyLQYKECMLVYFGPK-SUMWQHHRSA-N
MW338.45 g/mol
LogP1.62
Rot. Bonds2

About (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 97339101) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID97339101
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN([C@@H]3CCc4c(F)cccc43)CC2)C1
InChIInChI=1S/C17H23FN2O2S/c18-16-3-1-2-15-14(16)4-5-17(15)20-9-7-19(8-10-20)13-6-11-23(21,22)12-13/h1-3,13,17H,4-12H2/t13-,17+/m0/s1
InChIKeyLQYKECMLVYFGPK-SUMWQHHRSA-N
XLogP1.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine
CID 95786387
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-N-methylpyrrolidin-3-amine
CID 81494069
2-[1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperidin-4-yl]oxyacetic acid
CID 83059895
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 17437748
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 31482465
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
CID 60575584
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
CID 124890626
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide (CID 97339101) is (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCN([C@@H]3CCc4c(F)cccc43)CC2)C1.
What is the InChIKey of (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is LQYKECMLVYFGPK-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c18-16-3-1-2-15-14(16)4-5-17(15)20-9-7-19(8-10-20)13-6-11-23(21,22)12-13/h1-3,13,17H,4-12H2/t13-,17+/m0/s1.
What are the key properties of (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 338.45 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97339101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).