ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate

C18H22N2O5S — CID 1085507

IUPACethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1
InChIInChI=1S/C18H22N2O5S/c1-3-25-18(21)19-10-12-20(13-11-19)26(22,23)17-9-8-16(24-2)14-6-4-5-7-15(14)17/h4-9H,3,10-13H2,1-2H3
InChIKeySWMLXJLCKQHJNM-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate

ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 1085507) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate
PubChem CID1085507
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1
InChIInChI=1S/C18H22N2O5S/c1-3-25-18(21)19-10-12-20(13-11-19)26(22,23)17-9-8-16(24-2)14-6-4-5-7-15(14)17/h4-9H,3,10-13H2,1-2H3
InChIKeySWMLXJLCKQHJNM-UHFFFAOYSA-N
XLogP2.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate (CID 1085507) is ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is SWMLXJLCKQHJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-25-18(21)19-10-12-20(13-11-19)26(22,23)17-9-8-16(24-2)14-6-4-5-7-15(14)17/h4-9H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1085507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).