(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C18H28N2O3S — CID 110804515

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H28N2O3S/c1-13-11-15(18(3,4)5)12-14(2)16(13)17(21)19-7-9-20(10-8-19)24(6,22)23/h11-12H,7-10H2,1-6H3
InChIKeyBUDXFWZWLCKVKA-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.32
Rot. Bonds2

About (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 110804515) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID110804515
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H28N2O3S/c1-13-11-15(18(3,4)5)12-14(2)16(13)17(21)19-7-9-20(10-8-19)24(6,22)23/h11-12H,7-10H2,1-6H3
InChIKeyBUDXFWZWLCKVKA-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 110804515) is (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(C(C)(C)C)cc(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BUDXFWZWLCKVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13-11-15(18(3,4)5)12-14(2)16(13)17(21)19-7-9-20(10-8-19)24(6,22)23/h11-12H,7-10H2,1-6H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 352.50 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 110804515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).