(4-methylphenyl)sulfonyl piperazine-1-carboxylate

C12H16N2O4S — CID 174893703

IUPAC(4-methylphenyl)sulfonyl piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)N2CCNCC2)cc1
InChIInChI=1S/C12H16N2O4S/c1-10-2-4-11(5-3-10)19(16,17)18-12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
InChIKeyQQLCEBVWVFYOMU-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.73
Rot. Bonds2

About (4-methylphenyl)sulfonyl piperazine-1-carboxylate

(4-methylphenyl)sulfonyl piperazine-1-carboxylate (PubChem CID 174893703) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl piperazine-1-carboxylate
PubChem CID174893703
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(4-methylphenyl)sulfonyl piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)N2CCNCC2)cc1
InChIInChI=1S/C12H16N2O4S/c1-10-2-4-11(5-3-10)19(16,17)18-12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
InChIKeyQQLCEBVWVFYOMU-UHFFFAOYSA-N
XLogP0.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
CID 87877953
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CID 172867320
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
ethyl piperazine-1-carboxylate;sulfuric acid
CID 69107916
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
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CID 131887991

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl piperazine-1-carboxylate?
The IUPAC name of (4-methylphenyl)sulfonyl piperazine-1-carboxylate (CID 174893703) is (4-methylphenyl)sulfonyl piperazine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)sulfonyl piperazine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)sulfonyl piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)N2CCNCC2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl piperazine-1-carboxylate?
The InChIKey is QQLCEBVWVFYOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-10-2-4-11(5-3-10)19(16,17)18-12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3.
What are the key properties of (4-methylphenyl)sulfonyl piperazine-1-carboxylate?
(4-methylphenyl)sulfonyl piperazine-1-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl piperazine-1-carboxylate is sourced from PubChem (CID 174893703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).