ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate

C13H16Cl2N2O4S — CID 647783

IUPACethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H16Cl2N2O4S/c1-2-21-13(18)16-5-7-17(8-6-16)22(19,20)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyPVKNTBYHVDCPNJ-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.46
Rot. Bonds3

About ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 647783) has the molecular formula C13H16Cl2N2O4S and a molecular weight of 367.25 g/mol. Its IUPAC name is ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID647783
Molecular FormulaC13H16Cl2N2O4S
Molecular Weight367.25 g/mol
Exact Mass366.02
IUPAC Nameethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H16Cl2N2O4S/c1-2-21-13(18)16-5-7-17(8-6-16)22(19,20)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyPVKNTBYHVDCPNJ-UHFFFAOYSA-N
XLogP2.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate (CID 647783) is ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is PVKNTBYHVDCPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4S/c1-2-21-13(18)16-5-7-17(8-6-16)22(19,20)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 367.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 647783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).