ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C14H18Cl2N2O5S — CID 1260943

IUPACethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O5S/c1-3-23-14(19)17-4-6-18(7-5-17)24(20,21)13-9-10(15)12(22-2)8-11(13)16/h8-9H,3-7H2,1-2H3
InChIKeyKZGMERQNBPTGCK-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.46
Rot. Bonds4

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

ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 1260943) has the molecular formula C14H18Cl2N2O5S and a molecular weight of 397.28 g/mol. Its IUPAC name is ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID1260943
Molecular FormulaC14H18Cl2N2O5S
Molecular Weight397.28 g/mol
Exact Mass396.03
IUPAC Nameethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O5S/c1-3-23-14(19)17-4-6-18(7-5-17)24(20,21)13-9-10(15)12(22-2)8-11(13)16/h8-9H,3-7H2,1-2H3
InChIKeyKZGMERQNBPTGCK-UHFFFAOYSA-N
XLogP2.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 1260943) is ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)CC1.
What is the InChIKey of ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is KZGMERQNBPTGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O5S/c1-3-23-14(19)17-4-6-18(7-5-17)24(20,21)13-9-10(15)12(22-2)8-11(13)16/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 397.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1260943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).