1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine

C19H23BrN2O3S — CID 2235773

IUPAC1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine
SMILESCCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C19H23BrN2O3S/c1-2-25-19-14-17(8-9-18(19)20)26(23,24)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyPFOOBKIUKRCWSI-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.35
Rot. Bonds6

About 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine

1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine (PubChem CID 2235773) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine
PubChem CID2235773
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine
SMILESCCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C19H23BrN2O3S/c1-2-25-19-14-17(8-9-18(19)20)26(23,24)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyPFOOBKIUKRCWSI-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 660773
N-benzyl-4-bromo-3-methoxybenzenesulfonamide
CID 2221948
1-(4-Bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3237723
1-(4-Bromobenzenesulfonyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3654689
4-Bromo-N-[2-(3-{[((E)-6,6-dimethyl-hept-2-en-4-ynyl)-ethyl-amino]-methyl}-phenoxy)-ethyl]-N-methyl-benzenesulfonamide
CID 15838670
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26867530
N-benzyl-4-bromo-3-ethoxybenzenesulfonamide
CID 2239292
1-Benzyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1076569
1-Benzyl-4-(4-bromo-3-methoxybenzenesulfonyl)piperazine
CID 1264062
1-(3-Bromo-4-methoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1360988
1-[(4-Bromophenyl)sulfonyl]-4-(4-methoxybenzyl)-1,4-diazepane
CID 15997536
1-(2-Ethoxybenzyl)-4-(phenylsulfonyl)piperazine
CID 2901202

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine (CID 2235773) is 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine is CCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br.
What is the InChIKey of 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine?
The InChIKey is PFOOBKIUKRCWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-2-25-19-14-17(8-9-18(19)20)26(23,24)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine?
1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine has a molecular weight of 439.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-bromo-3-ethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 2235773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).