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

C14H19BrN2O4S — CID 26947788

IUPACethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C14H19BrN2O4S/c1-3-21-14(18)16-6-8-17(9-7-16)22(19,20)12-4-5-13(15)11(2)10-12/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJWFSJOFNWVMNDT-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.22
Rot. Bonds3

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

ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 26947788) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID26947788
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Nameethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C14H19BrN2O4S/c1-3-21-14(18)16-6-8-17(9-7-16)22(19,20)12-4-5-13(15)11(2)10-12/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJWFSJOFNWVMNDT-UHFFFAOYSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine
CID 62777859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 26947788) is ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is JWFSJOFNWVMNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-3-21-14(18)16-6-8-17(9-7-16)22(19,20)12-4-5-13(15)11(2)10-12/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 391.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 26947788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).