4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C23H22BrN3O4S — CID 25162697

IUPAC4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H22BrN3O4S/c24-18-8-10-20(11-9-18)32(30,31)25-19-5-3-4-17(16-19)23(29)27-14-12-26(13-15-27)21-6-1-2-7-22(21)28/h1-11,16,25,28H,12-15H2
InChIKeyVWJYGMYGEQBDKD-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.92
Rot. Bonds5

About 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 25162697) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID25162697
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H22BrN3O4S/c24-18-8-10-20(11-9-18)32(30,31)25-19-5-3-4-17(16-19)23(29)27-14-12-26(13-15-27)21-6-1-2-7-22(21)28/h1-11,16,25,28H,12-15H2
InChIKeyVWJYGMYGEQBDKD-UHFFFAOYSA-N
XLogP3.92
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 25162697) is 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is VWJYGMYGEQBDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c24-18-8-10-20(11-9-18)32(30,31)25-19-5-3-4-17(16-19)23(29)27-14-12-26(13-15-27)21-6-1-2-7-22(21)28/h1-11,16,25,28H,12-15H2.
What are the key properties of 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 516.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25162697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).