2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C17H21BrN2O3S2 — CID 70659833

IUPAC2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cscc3Br)CC2)cc1
InChIInChI=1S/C17H21BrN2O3S2/c1-17(2,21)13-3-5-14(6-4-13)19-7-9-20(10-8-19)25(22,23)16-12-24-11-15(16)18/h3-6,11-12,21H,7-10H2,1-2H3
InChIKeyQWLJLVWRODLFDO-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.25
Rot. Bonds4

About 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659833) has the molecular formula C17H21BrN2O3S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659833
Molecular FormulaC17H21BrN2O3S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cscc3Br)CC2)cc1
InChIInChI=1S/C17H21BrN2O3S2/c1-17(2,21)13-3-5-14(6-4-13)19-7-9-20(10-8-19)25(22,23)16-12-24-11-15(16)18/h3-6,11-12,21H,7-10H2,1-2H3
InChIKeyQWLJLVWRODLFDO-UHFFFAOYSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659833) is 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cscc3Br)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is QWLJLVWRODLFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S2/c1-17(2,21)13-3-5-14(6-4-13)19-7-9-20(10-8-19)25(22,23)16-12-24-11-15(16)18/h3-6,11-12,21H,7-10H2,1-2H3.
What are the key properties of 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 445.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).