ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C14H19BrN2O5S — CID 1129616

IUPACethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O5S/c1-3-22-14(18)16-6-8-17(9-7-16)23(19,20)11-4-5-13(21-2)12(15)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyCGSHNBZNGGPEPT-UHFFFAOYSA-N
MW407.29 g/mol
LogP1.92
Rot. Bonds4

About ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 1129616) has the molecular formula C14H19BrN2O5S and a molecular weight of 407.29 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID1129616
Molecular FormulaC14H19BrN2O5S
Molecular Weight407.29 g/mol
Exact Mass406.02
IUPAC Nameethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O5S/c1-3-22-14(18)16-6-8-17(9-7-16)23(19,20)11-4-5-13(21-2)12(15)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyCGSHNBZNGGPEPT-UHFFFAOYSA-N
XLogP1.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 1129616) is ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is CGSHNBZNGGPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5S/c1-3-22-14(18)16-6-8-17(9-7-16)23(19,20)11-4-5-13(21-2)12(15)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 407.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1129616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).