ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate

C14H19BrN2O4S — CID 55565612

IUPACethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2Br)CC1
InChIInChI=1S/C14H19BrN2O4S/c1-3-21-14(18)16-6-8-17(9-7-16)22(19,20)13-5-4-11(2)10-12(13)15/h4-5,10H,3,6-9H2,1-2H3
InChIKeyGQBHYJMWKCVRGP-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.22
Rot. Bonds3

About ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 55565612) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID55565612
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Nameethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2Br)CC1
InChIInChI=1S/C14H19BrN2O4S/c1-3-21-14(18)16-6-8-17(9-7-16)22(19,20)13-5-4-11(2)10-12(13)15/h4-5,10H,3,6-9H2,1-2H3
InChIKeyGQBHYJMWKCVRGP-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

4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 52865112
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
1-(2-bromo-4-methylphenyl)sulfonyl-4-ethyl-4-methylpiperidine
CID 62733884
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234
ethyl 4-(2,3-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 1085675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 55565612) is ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2Br)CC1.
What is the InChIKey of ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is GQBHYJMWKCVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-3-21-14(18)16-6-8-17(9-7-16)22(19,20)13-5-4-11(2)10-12(13)15/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2-bromo-4-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-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 55565612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).