propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate

C15H22N2O4S — CID 4605441

IUPACpropan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-12(2)21-15(18)16-8-10-17(11-9-16)22(19,20)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyNLORBNAGCZZVKZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.85
Rot. Bonds3

About propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate

propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 4605441) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID4605441
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namepropan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-12(2)21-15(18)16-8-10-17(11-9-16)22(19,20)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyNLORBNAGCZZVKZ-UHFFFAOYSA-N
XLogP1.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4-(para-tolylsulfonyl)-piperazine
CID 269717
Tert-butyl 4-[(4-methylphenyl)sulfonyl]-1,4-diazepane-1-carboxylate
CID 2795707
Ethyl 3-[(4-methylphenyl)sulfonyl]imidazolidine-1-carboxylate
CID 683426
Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidine
CID 10642851
1-(tert-Butoxycarbonyl)-4-(p-toluenesulfonyloxy)piperidine
CID 15734713
4-Phenylmethanesulfonyl-piperazine-1-carboxylic acid ethyl ester
CID 646353
Ethyl 4-(2-phenylethenesulfonyl)piperazine-1-carboxylate
CID 737563
Ethyl 4-[(2,3,4-trimethylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 757184
4-[2-(2,4,6-Trimethyl-benzenesulfonylamino)-acetyl]-piperazine-1-carboxylic acid ethyl ester
CID 1082968
ethyl 4-{N-cyclohexyl-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
CID 2925960
2-methylpropyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 9116152

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 4605441) is propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is NLORBNAGCZZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12(2)21-15(18)16-8-10-17(11-9-16)22(19,20)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4605441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).