3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide

C16H32N2O4S2 — CID 136546186

IUPAC3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide
SMILESCC(C)(C)CCN1CCN(S(=O)(=O)CC2CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H32N2O4S2/c1-16(2,3)6-7-17-8-10-18(11-9-17)24(21,22)14-15-5-4-12-23(19,20)13-15/h15H,4-14H2,1-3H3
InChIKeyNQAWQVGXPGFJSW-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.19
Rot. Bonds5

About 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide

3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide (PubChem CID 136546186) has the molecular formula C16H32N2O4S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide
PubChem CID136546186
Molecular FormulaC16H32N2O4S2
Molecular Weight380.58 g/mol
Exact Mass380.18
IUPAC Name3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide
SMILESCC(C)(C)CCN1CCN(S(=O)(=O)CC2CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H32N2O4S2/c1-16(2,3)6-7-17-8-10-18(11-9-17)24(21,22)14-15-5-4-12-23(19,20)13-15/h15H,4-14H2,1-3H3
InChIKeyNQAWQVGXPGFJSW-UHFFFAOYSA-N
XLogP1.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide (CID 136546186) is 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide is CC(C)(C)CCN1CCN(S(=O)(=O)CC2CCCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide?
The InChIKey is NQAWQVGXPGFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4S2/c1-16(2,3)6-7-17-8-10-18(11-9-17)24(21,22)14-15-5-4-12-23(19,20)13-15/h15H,4-14H2,1-3H3.
What are the key properties of 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide?
3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide has a molecular weight of 380.58 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]sulfonylmethyl]thiane 1,1-dioxide is sourced from PubChem (CID 136546186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).