2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide

C14H20BrNO4S — CID 143964341

IUPAC2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide
SMILESCc1cccc(S(=O)(=O)C(C)(C)C(O)CNC(=O)CBr)c1
InChIInChI=1S/C14H20BrNO4S/c1-10-5-4-6-11(7-10)21(19,20)14(2,3)12(17)9-16-13(18)8-15/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyWEAIMXWTHLOQDT-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.42
Rot. Bonds6

About 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide

2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide (PubChem CID 143964341) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide
PubChem CID143964341
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide
SMILESCc1cccc(S(=O)(=O)C(C)(C)C(O)CNC(=O)CBr)c1
InChIInChI=1S/C14H20BrNO4S/c1-10-5-4-6-11(7-10)21(19,20)14(2,3)12(17)9-16-13(18)8-15/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyWEAIMXWTHLOQDT-UHFFFAOYSA-N
XLogP1.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide?
The IUPAC name of 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide (CID 143964341) is 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide is Cc1cccc(S(=O)(=O)C(C)(C)C(O)CNC(=O)CBr)c1.
What is the InChIKey of 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide?
The InChIKey is WEAIMXWTHLOQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10-5-4-6-11(7-10)21(19,20)14(2,3)12(17)9-16-13(18)8-15/h4-7,12,17H,8-9H2,1-3H3,(H,16,18).
What are the key properties of 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide?
2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide has a molecular weight of 378.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide is sourced from PubChem (CID 143964341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).