2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide

C17H18BrNO4S — CID 42960852

IUPAC2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)S(=O)(=O)Cc2cccc(Br)c2)c(O)c1
InChIInChI=1S/C17H18BrNO4S/c1-11-6-7-15(16(20)8-11)19-17(21)12(2)24(22,23)10-13-4-3-5-14(18)9-13/h3-9,12,20H,10H2,1-2H3,(H,19,21)
InChIKeyHDVKHWOMUZLSDV-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.41
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide

2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide (PubChem CID 42960852) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide
PubChem CID42960852
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)S(=O)(=O)Cc2cccc(Br)c2)c(O)c1
InChIInChI=1S/C17H18BrNO4S/c1-11-6-7-15(16(20)8-11)19-17(21)12(2)24(22,23)10-13-4-3-5-14(18)9-13/h3-9,12,20H,10H2,1-2H3,(H,19,21)
InChIKeyHDVKHWOMUZLSDV-UHFFFAOYSA-N
XLogP3.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate
CID 20576479
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 2688110
3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-4-methylphenyl)propanamide
CID 7979666
3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-4-methylphenyl)propanamide
CID 9495436
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-hydroxy-4-methylphenyl)acetamide
CID 9495462
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-4-methylphenyl)acetamide
CID 18108974
N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51166411
2-(3-bromo-4-fluorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
CID 52366697
N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfonylacetamide
CID 84258204
3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide
CID 4087658
3-(benzenesulfonyl)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 4101201
N-(2-hydroxy-4-methylphenyl)-2-(phenylsulfanyl)acetamide
CID 6460145

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide (CID 42960852) is 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)S(=O)(=O)Cc2cccc(Br)c2)c(O)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide?
The InChIKey is HDVKHWOMUZLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-11-6-7-15(16(20)8-11)19-17(21)12(2)24(22,23)10-13-4-3-5-14(18)9-13/h3-9,12,20H,10H2,1-2H3,(H,19,21).
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide?
2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide has a molecular weight of 412.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide is sourced from PubChem (CID 42960852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).