2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol

C16H17BrN2O3S — CID 3742049

IUPAC2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C16H17BrN2O3S/c17-13-4-3-5-14(12-13)23(21,22)19-10-8-18(9-11-19)15-6-1-2-7-16(15)20/h1-7,12,20H,8-11H2
InChIKeyLWZLYVOEIRKEPO-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol (PubChem CID 3742049) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol
PubChem CID3742049
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C16H17BrN2O3S/c17-13-4-3-5-14(12-13)23(21,22)19-10-8-18(9-11-19)15-6-1-2-7-16(15)20/h1-7,12,20H,8-11H2
InChIKeyLWZLYVOEIRKEPO-UHFFFAOYSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol?
The IUPAC name of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol (CID 3742049) is 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol is O=S(=O)(c1cccc(Br)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol?
The InChIKey is LWZLYVOEIRKEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c17-13-4-3-5-14(12-13)23(21,22)19-10-8-18(9-11-19)15-6-1-2-7-16(15)20/h1-7,12,20H,8-11H2.
What are the key properties of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol?
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol has a molecular weight of 397.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 3742049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).