5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide

C16H16BrNO2S — CID 24819826

IUPAC5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C16H16BrNO2S/c17-12-7-8-15(19)14(11-12)16(20)18-9-4-10-21-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10H2,(H,18,20)
InChIKeyBHXURLPFVOLSSQ-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.07
Rot. Bonds6

About 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide

5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 24819826) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID24819826
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C16H16BrNO2S/c17-12-7-8-15(19)14(11-12)16(20)18-9-4-10-21-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10H2,(H,18,20)
InChIKeyBHXURLPFVOLSSQ-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide (CID 24819826) is 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide is O=C(NCCCSc1ccccc1)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is BHXURLPFVOLSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c17-12-7-8-15(19)14(11-12)16(20)18-9-4-10-21-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10H2,(H,18,20).
What are the key properties of 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide?
5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 366.28 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 24819826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).