[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C18H22N2O3S2 — CID 18105773

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C18H22N2O3S2/c1-13-4-5-14(2)17(12-13)25(22,23)20-10-8-19(9-11-20)18(21)16-7-6-15(3)24-16/h4-7,12H,8-11H2,1-3H3
InChIKeyVNTQJEMGRKZWPI-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.82
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 18105773) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID18105773
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C18H22N2O3S2/c1-13-4-5-14(2)17(12-13)25(22,23)20-10-8-19(9-11-20)18(21)16-7-6-15(3)24-16/h4-7,12H,8-11H2,1-3H3
InChIKeyVNTQJEMGRKZWPI-UHFFFAOYSA-N
XLogP2.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 18105773) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is VNTQJEMGRKZWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-13-4-5-14(2)17(12-13)25(22,23)20-10-8-19(9-11-20)18(21)16-7-6-15(3)24-16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 378.52 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 18105773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).