tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate

C19H28N2O5S — CID 71163870

IUPACtert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C19H28N2O5S/c1-13-7-8-15(27(6,24)25)11-16(13)17(22)21-10-9-20(12-14(21)2)18(23)26-19(3,4)5/h7-8,11,14H,9-10,12H2,1-6H3
InChIKeyAPMZAZXHPUQGAZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate

tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate (PubChem CID 71163870) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
PubChem CID71163870
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nametert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C19H28N2O5S/c1-13-7-8-15(27(6,24)25)11-16(13)17(22)21-10-9-20(12-14(21)2)18(23)26-19(3,4)5/h7-8,11,14H,9-10,12H2,1-6H3
InChIKeyAPMZAZXHPUQGAZ-UHFFFAOYSA-N
XLogP2.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 171906086
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CID 168509862
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid
CID 149431802
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171037729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate (CID 71163870) is tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate?
The InChIKey is APMZAZXHPUQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13-7-8-15(27(6,24)25)11-16(13)17(22)21-10-9-20(12-14(21)2)18(23)26-19(3,4)5/h7-8,11,14H,9-10,12H2,1-6H3.
What are the key properties of tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 71163870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).