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

Analyze propan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).