4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

C18H21BrN2O3S — CID 1151381

IUPAC4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C18H21BrN2O3S/c1-14-2-5-17(6-3-14)25(23,24)21-10-8-20(9-11-21)13-15-12-16(19)4-7-18(15)22/h2-7,12,22H,8-11,13H2,1H3
InChIKeyPYWGZLXKQWKHQP-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.97
Rot. Bonds4

About 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (PubChem CID 1151381) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
PubChem CID1151381
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C18H21BrN2O3S/c1-14-2-5-17(6-3-14)25(23,24)21-10-8-20(9-11-21)13-15-12-16(19)4-7-18(15)22/h2-7,12,22H,8-11,13H2,1H3
InChIKeyPYWGZLXKQWKHQP-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 782390
2-[[4-(4-Methylphenyl)sulfonyl-1-piperazinyl]methyl]-4-propan-2-ylphenol
CID 1040497
4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371695
1-(Benzylsulfonyl)-4-(5-bromo-2-methoxybenzyl)piperazine
CID 2901567
4-[2-[(3,5-Dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736324
4-[2-[(5-Bromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736326
Cambridge id 5429996
CID 1376500
2-Methyl-6-[4-(toluene-4-sulfonyl)-piperazin-1-ylmethyl]-phenol
CID 652729
4-Bromo-2-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}phenol
CID 1370534
2-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]phenol
CID 46837189
1-(5-Bromo-2-methoxybenzyl)-4-[(4-fluorophenyl)sulfonyl]piperazine
CID 2167956
4-Bromo-2-({4-[(4-fluorophenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371080

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (CID 1151381) is 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O)CC2)cc1.
What is the InChIKey of 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The InChIKey is PYWGZLXKQWKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-14-2-5-17(6-3-14)25(23,24)21-10-8-20(9-11-21)13-15-12-16(19)4-7-18(15)22/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol has a molecular weight of 425.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1151381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).