(2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C16H18N2O3S2 — CID 4827279

IUPAC(2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N2O3S2/c1-13-5-2-3-6-14(13)16(19)17-8-10-18(11-9-17)23(20,21)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3
InChIKeyZSVXLLXGAVNJSN-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.20
Rot. Bonds3

About (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

(2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 4827279) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID4827279
Molecular FormulaC16H18N2O3S2
Molecular Weight350.46 g/mol
Exact Mass350.08
IUPAC Name(2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N2O3S2/c1-13-5-2-3-6-14(13)16(19)17-8-10-18(11-9-17)23(20,21)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3
InChIKeyZSVXLLXGAVNJSN-UHFFFAOYSA-N
XLogP2.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 4827279) is (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ZSVXLLXGAVNJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-13-5-2-3-6-14(13)16(19)17-8-10-18(11-9-17)23(20,21)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
(2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 350.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 4827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).