(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

C14H20ClN2O4S2+ — CID 8818252

IUPAC(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1
InChIInChI=1S/C14H19ClN2O4S2/c15-13-3-1-2-4-14(13)23(20,21)17-8-6-16(7-9-17)12-5-10-22(18,19)11-12/h1-4,12H,5-11H2/p+1/t12-/m1/s1
InChIKeyMRCGQJBTPUGKMK-GFCCVEGCSA-O
MW379.91 g/mol
LogP-0.58
Rot. Bonds3

About (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 8818252) has the molecular formula C14H20ClN2O4S2+ and a molecular weight of 379.91 g/mol. Its IUPAC name is (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID8818252
Molecular FormulaC14H20ClN2O4S2+
Molecular Weight379.91 g/mol
Exact Mass379.05
IUPAC Name(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1
InChIInChI=1S/C14H19ClN2O4S2/c15-13-3-1-2-4-14(13)23(20,21)17-8-6-16(7-9-17)12-5-10-22(18,19)11-12/h1-4,12H,5-11H2/p+1/t12-/m1/s1
InChIKeyMRCGQJBTPUGKMK-GFCCVEGCSA-O
XLogP-0.58
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818245
(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818297
1-(2-chlorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 47454432
(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818314
4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
(1R,2S,6R,7S)-4-(2-chlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane;hydrochloride
CID 161309919
8-(2-chlorophenyl)sulfonyl-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 129269387
1-(2-chlorophenyl)sulfonylpiperidin-3-amine
CID 43123365
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
(2R)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8693918

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (CID 8818252) is (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1.
What is the InChIKey of (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is MRCGQJBTPUGKMK-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H19ClN2O4S2/c15-13-3-1-2-4-14(13)23(20,21)17-8-6-16(7-9-17)12-5-10-22(18,19)11-12/h1-4,12H,5-11H2/p+1/t12-/m1/s1.
What are the key properties of (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 379.91 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).