(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

C18H22N2O3S2 — CID 9181515

IUPAC(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H22N2O3S2/c1-14-3-4-16(25(2,22)23)11-17(14)18(21)20-8-6-19(7-9-20)12-15-5-10-24-13-15/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyAXOXXLBSRNVQRO-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.42
Rot. Bonds4

About (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 9181515) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID9181515
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H22N2O3S2/c1-14-3-4-16(25(2,22)23)11-17(14)18(21)20-8-6-19(7-9-20)12-15-5-10-24-13-15/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyAXOXXLBSRNVQRO-UHFFFAOYSA-N
XLogP2.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
4-chloro-N-methyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9181355
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
(2-fluoro-4-methoxyphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181646
[4-(thiophen-3-ylmethyl)piperazin-1-yl]-(3,4,6-trimethylthieno[2,3-b]pyridin-2-yl)methanone
CID 24643480
(4-amino-1H-pyrrol-2-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 61140524
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181425
2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55564286
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 9181515) is (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is AXOXXLBSRNVQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-14-3-4-16(25(2,22)23)11-17(14)18(21)20-8-6-19(7-9-20)12-15-5-10-24-13-15/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9181515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).