ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate

C14H20N2O4S — CID 720863

IUPACethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)15-8-10-16(11-9-15)21(18,19)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyQAANTRUGYDHFPN-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.46
Rot. Bonds3

About ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 720863) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID720863
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)15-8-10-16(11-9-15)21(18,19)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyQAANTRUGYDHFPN-UHFFFAOYSA-N
XLogP1.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 720863) is ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is QAANTRUGYDHFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-20-14(17)15-8-10-16(11-9-15)21(18,19)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 720863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).