(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

C16H21ClN2O4S2 — CID 8818294

IUPAC(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C16H21ClN2O4S2/c17-15-3-1-14(2-4-15)5-12-25(22,23)19-9-7-18(8-10-19)16-6-11-24(20,21)13-16/h1-5,12,16H,6-11,13H2/b12-5+/t16-/m0/s1
InChIKeyMOOFOKGANBRSFD-SRXKAHCNSA-N
MW404.94 g/mol
LogP1.45
Rot. Bonds4

About (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 8818294) has the molecular formula C16H21ClN2O4S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
PubChem CID8818294
Molecular FormulaC16H21ClN2O4S2
Molecular Weight404.94 g/mol
Exact Mass404.06
IUPAC Name(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C16H21ClN2O4S2/c17-15-3-1-14(2-4-15)5-12-25(22,23)19-9-7-18(8-10-19)16-6-11-24(20,21)13-16/h1-5,12,16H,6-11,13H2/b12-5+/t16-/m0/s1
InChIKeyMOOFOKGANBRSFD-SRXKAHCNSA-N
XLogP1.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 56764541
3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 45352465
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275
1-[2-(4-chlorophenyl)ethenylsulfonyl]-4-ethylpiperazine
CID 78687053
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 134033949
(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 8857598
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55511723

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (CID 8818294) is (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is MOOFOKGANBRSFD-SRXKAHCNSA-N. The full InChI is InChI=1S/C16H21ClN2O4S2/c17-15-3-1-14(2-4-15)5-12-25(22,23)19-9-7-18(8-10-19)16-6-11-24(20,21)13-16/h1-5,12,16H,6-11,13H2/b12-5+/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 404.94 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).