(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

C14H18F2N2O4S2 — CID 8818362

IUPAC(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C14H18F2N2O4S2/c15-13-2-1-12(9-14(13)16)24(21,22)18-6-4-17(5-7-18)11-3-8-23(19,20)10-11/h1-2,9,11H,3-8,10H2/t11-/m0/s1
InChIKeySNAUPCJPMJEWIL-NSHDSACASA-N
MW380.44 g/mol
LogP0.46
Rot. Bonds3

About (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 8818362) has the molecular formula C14H18F2N2O4S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
PubChem CID8818362
Molecular FormulaC14H18F2N2O4S2
Molecular Weight380.44 g/mol
Exact Mass380.07
IUPAC Name(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C14H18F2N2O4S2/c15-13-2-1-12(9-14(13)16)24(21,22)18-6-4-17(5-7-18)11-3-8-23(19,20)10-11/h1-2,9,11H,3-8,10H2/t11-/m0/s1
InChIKeySNAUPCJPMJEWIL-NSHDSACASA-N
XLogP0.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 31316655
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818175
(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818245
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
CID 79935533
(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818294
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55385193
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243
[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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (CID 8818362) is (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1.
What is the InChIKey of (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is SNAUPCJPMJEWIL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F2N2O4S2/c15-13-2-1-12(9-14(13)16)24(21,22)18-6-4-17(5-7-18)11-3-8-23(19,20)10-11/h1-2,9,11H,3-8,10H2/t11-/m0/s1.
What are the key properties of (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 380.44 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).