(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

C14H18F2N2O4S2 — CID 8818275

IUPAC(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1
InChIInChI=1S/C14H18F2N2O4S2/c15-12-2-1-3-13(16)14(12)24(21,22)18-7-5-17(6-8-18)11-4-9-23(19,20)10-11/h1-3,11H,4-10H2/t11-/m0/s1
InChIKeyBXQPNCQKECQVBT-NSHDSACASA-N
MW380.44 g/mol
LogP0.46
Rot. Bonds3

About (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 8818275) has the molecular formula C14H18F2N2O4S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
PubChem CID8818275
Molecular FormulaC14H18F2N2O4S2
Molecular Weight380.44 g/mol
Exact Mass380.07
IUPAC Name(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1
InChIInChI=1S/C14H18F2N2O4S2/c15-12-2-1-3-13(16)14(12)24(21,22)18-7-5-17(6-8-18)11-4-9-23(19,20)10-11/h1-3,11H,4-10H2/t11-/m0/s1
InChIKeyBXQPNCQKECQVBT-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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818175
1-(azetidin-3-yl)-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 66203131
(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97339101
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
1-(2,6-difluorophenyl)sulfonyl-4-(4-methoxypiperidin-1-yl)piperidine
CID 90616613
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 31316655
(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818294
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
1-cyclopentyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 45369149
1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154153

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (CID 8818275) is (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1.
What is the InChIKey of (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is BXQPNCQKECQVBT-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F2N2O4S2/c15-12-2-1-3-13(16)14(12)24(21,22)18-7-5-17(6-8-18)11-4-9-23(19,20)10-11/h1-3,11H,4-10H2/t11-/m0/s1.
What are the key properties of (3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(2,6-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-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).