ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate

C14H18N6O4S — CID 24793570

IUPACethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C14H18N6O4S/c1-2-24-14(21)18-7-9-19(10-8-18)25(22,23)13-5-3-12(4-6-13)20-11-15-16-17-20/h3-6,11H,2,7-10H2,1H3
InChIKeyMGXBKZFFVMXLME-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.13
Rot. Bonds4

About ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 24793570) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID24793570
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Nameethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C14H18N6O4S/c1-2-24-14(21)18-7-9-19(10-8-18)25(22,23)13-5-3-12(4-6-13)20-11-15-16-17-20/h3-6,11H,2,7-10H2,1H3
InChIKeyMGXBKZFFVMXLME-UHFFFAOYSA-N
XLogP0.13
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate (CID 24793570) is ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is MGXBKZFFVMXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-2-24-14(21)18-7-9-19(10-8-18)25(22,23)13-5-3-12(4-6-13)20-11-15-16-17-20/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24793570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).