[4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone

C18H20N2O4S2 — CID 9022797

IUPAC[4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-26(23,24)13-14-4-6-15(7-5-14)17(21)19-8-10-20(11-9-19)18(22)16-3-2-12-25-16/h2-7,12H,8-11,13H2,1H3
InChIKeyVCCULVDNDFWCAD-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.89
Rot. Bonds4

About [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone

[4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 9022797) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID9022797
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name[4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-26(23,24)13-14-4-6-15(7-5-14)17(21)19-8-10-20(11-9-19)18(22)16-3-2-12-25-16/h2-7,12H,8-11,13H2,1H3
InChIKeyVCCULVDNDFWCAD-UHFFFAOYSA-N
XLogP1.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone (CID 9022797) is [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is VCCULVDNDFWCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-26(23,24)13-14-4-6-15(7-5-14)17(21)19-8-10-20(11-9-19)18(22)16-3-2-12-25-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?
[4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 392.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9022797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).