1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine

C18H21BrN2O3S — CID 3654689

IUPAC1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H21BrN2O3S/c1-24-17-4-2-3-15(13-17)14-20-9-11-21(12-10-20)25(22,23)18-7-5-16(19)6-8-18/h2-8,13H,9-12,14H2,1H3
InChIKeyWILNOBIWENAFTR-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine

1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine (PubChem CID 3654689) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
PubChem CID3654689
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H21BrN2O3S/c1-24-17-4-2-3-15(13-17)14-20-9-11-21(12-10-20)25(22,23)18-7-5-16(19)6-8-18/h2-8,13H,9-12,14H2,1H3
InChIKeyWILNOBIWENAFTR-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-(2,5-Dimethoxybenzyl)-4-(phenylsulfonyl)piperazine
CID 1122528
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Benzyl-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 660773
1-(2-Methoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122338
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
4-Bromo-N-[2-(3-{[((E)-6,6-dimethyl-hept-2-en-4-ynyl)-ethyl-amino]-methyl}-phenoxy)-ethyl]-N-methyl-benzenesulfonamide
CID 15838670
2-bromo-N-[(3,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 44602044
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 45479956
1-(2,3-Dimethoxybenzyl)-4-(phenylsulfonyl)piperazine
CID 1122436
1-(3-Fluorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1122459

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine (CID 3654689) is 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine is COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
The InChIKey is WILNOBIWENAFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-24-17-4-2-3-15(13-17)14-20-9-11-21(12-10-20)25(22,23)18-7-5-16(19)6-8-18/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine 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-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3654689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).