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

C18H21BrN2O3S — CID 1264062

IUPAC1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C18H21BrN2O3S/c1-24-18-13-16(7-8-17(18)19)25(22,23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyOXIPMXFTCUAWDT-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.96
Rot. Bonds5

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

1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine (PubChem CID 1264062) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine
PubChem CID1264062
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C18H21BrN2O3S/c1-24-18-13-16(7-8-17(18)19)25(22,23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyOXIPMXFTCUAWDT-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 660773
1-(2-Methoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122338
1-(2,5-Dimethoxyphenyl)sulfonyl-4-(phenylmethyl)piperazine
CID 1106577
N-benzyl-4-bromo-3-methoxybenzenesulfonamide
CID 2221948
1-Benzyl-4-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperazine
CID 2235773
1-(Benzylsulfonyl)-4-(5-bromo-2-methoxybenzyl)piperazine
CID 2901567
1-(4-Bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3237723
1-(4-Bromobenzenesulfonyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3654689
1-(3-Fluorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1122459
N-benzyl-4-bromo-3-ethoxybenzenesulfonamide
CID 2239292
1-Benzyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1076569
1-Benzyl-4-(3,4-dimethoxy-benzenesulfonyl)-piperazine
CID 1129610

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine (CID 1264062) is 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine is COc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br.
What is the InChIKey of 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine?
The InChIKey is OXIPMXFTCUAWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-24-18-13-16(7-8-17(18)19)25(22,23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine?
1-benzyl-4-(4-bromo-3-methoxyphenyl)sulfonylpiperazine has a molecular weight of 425.35 g/mol, XLogP of 2.96, 5 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-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1264062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).