benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate

C18H19BrN2O4S — CID 68968210

IUPACbenzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O4S/c19-16-6-8-17(9-7-16)26(23,24)21-12-10-20(11-13-21)18(22)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyOGHZYGZZIMIERR-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.09
Rot. Bonds4

About benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate

benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 68968210) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID68968210
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Namebenzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O4S/c19-16-6-8-17(9-7-16)26(23,24)21-12-10-20(11-13-21)18(22)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyOGHZYGZZIMIERR-UHFFFAOYSA-N
XLogP3.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate (CID 68968210) is benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is OGHZYGZZIMIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c19-16-6-8-17(9-7-16)26(23,24)21-12-10-20(11-13-21)18(22)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 68968210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).