tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate

C16H23BrN2O4S — CID 59152078

IUPACtert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(Br)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H23BrN2O4S/c1-12-5-6-13(17)14(11-12)24(21,22)19-9-7-18(8-10-19)15(20)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyTVUIQLHBFYRWBC-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 59152078) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID59152078
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(Br)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H23BrN2O4S/c1-12-5-6-13(17)14(11-12)24(21,22)19-9-7-18(8-10-19)15(20)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyTVUIQLHBFYRWBC-UHFFFAOYSA-N
XLogP3.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 59152078) is tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate is Cc1ccc(Br)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is TVUIQLHBFYRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-12-5-6-13(17)14(11-12)24(21,22)19-9-7-18(8-10-19)15(20)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59152078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).