(3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

C16H25N2O5S2+ — CID 8818328

IUPAC(3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H24N2O5S2/c1-13-3-4-15(23-2)16(11-13)25(21,22)18-8-6-17(7-9-18)14-5-10-24(19,20)12-14/h3-4,11,14H,5-10,12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyPTAVUPPRGPBWSM-CQSZACIVSA-O
MW389.52 g/mol
LogP-0.92
Rot. Bonds4

About (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 8818328) has the molecular formula C16H25N2O5S2+ and a molecular weight of 389.52 g/mol. Its IUPAC name is (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID8818328
Molecular FormulaC16H25N2O5S2+
Molecular Weight389.52 g/mol
Exact Mass389.12
IUPAC Name(3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H24N2O5S2/c1-13-3-4-15(23-2)16(11-13)25(21,22)18-8-6-17(7-9-18)14-5-10-24(19,20)12-14/h3-4,11,14H,5-10,12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyPTAVUPPRGPBWSM-CQSZACIVSA-O
XLogP-0.92
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (CID 8818328) is (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is COc1ccc(C)cc1S(=O)(=O)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is PTAVUPPRGPBWSM-CQSZACIVSA-O. The full InChI is InChI=1S/C16H24N2O5S2/c1-13-3-4-15(23-2)16(11-13)25(21,22)18-8-6-17(7-9-18)14-5-10-24(19,20)12-14/h3-4,11,14H,5-10,12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 389.52 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).