ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate

C19H30N2O4S — CID 140964378

IUPACethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1CC(=O)OCC
InChIInChI=1S/C19H30N2O4S/c1-4-6-11-20-12-13-21(15-17(20)14-19(22)25-5-2)26(23,24)18-9-7-16(3)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3
InChIKeyLJVVSCLFVQWGTB-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.42
Rot. Bonds8

About ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate

ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate (PubChem CID 140964378) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate
PubChem CID140964378
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1CC(=O)OCC
InChIInChI=1S/C19H30N2O4S/c1-4-6-11-20-12-13-21(15-17(20)14-19(22)25-5-2)26(23,24)18-9-7-16(3)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3
InChIKeyLJVVSCLFVQWGTB-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate (CID 140964378) is ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate is CCCCN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1CC(=O)OCC.
What is the InChIKey of ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate?
The InChIKey is LJVVSCLFVQWGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-4-6-11-20-12-13-21(15-17(20)14-19(22)25-5-2)26(23,24)18-9-7-16(3)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3.
What are the key properties of ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate?
ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate has a molecular weight of 382.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate is sourced from PubChem (CID 140964378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).