(4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone

C13H20N2O3S2 — CID 17249110

IUPAC(4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cs1
InChIInChI=1S/C13H20N2O3S2/c1-10(2)12-8-11(9-19-12)13(16)14-4-6-15(7-5-14)20(3,17)18/h8-10H,4-7H2,1-3H3
InChIKeyXPVSSTKRZDGTPT-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.59
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 17249110) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID17249110
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cs1
InChIInChI=1S/C13H20N2O3S2/c1-10(2)12-8-11(9-19-12)13(16)14-4-6-15(7-5-14)20(3,17)18/h8-10H,4-7H2,1-3H3
InChIKeyXPVSSTKRZDGTPT-UHFFFAOYSA-N
XLogP1.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone (CID 17249110) is (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone is CC(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cs1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is XPVSSTKRZDGTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-10(2)12-8-11(9-19-12)13(16)14-4-6-15(7-5-14)20(3,17)18/h8-10H,4-7H2,1-3H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 316.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 17249110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).