N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide

C10H11BrClNO4S — CID 13210266

IUPACN-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide
SMILESCS(=O)(=O)c1cc(Br)cc(CNC(=O)CCl)c1O
InChIInChI=1S/C10H11BrClNO4S/c1-18(16,17)8-3-7(11)2-6(10(8)15)5-13-9(14)4-12/h2-3,15H,4-5H2,1H3,(H,13,14)
InChIKeyVICAMOHCZLJVDT-UHFFFAOYSA-N
MW356.63 g/mol
LogP1.41
Rot. Bonds4

About N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide

N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide (PubChem CID 13210266) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide
PubChem CID13210266
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC NameN-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide
SMILESCS(=O)(=O)c1cc(Br)cc(CNC(=O)CCl)c1O
InChIInChI=1S/C10H11BrClNO4S/c1-18(16,17)8-3-7(11)2-6(10(8)15)5-13-9(14)4-12/h2-3,15H,4-5H2,1H3,(H,13,14)
InChIKeyVICAMOHCZLJVDT-UHFFFAOYSA-N
XLogP1.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
5-bromo-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 155598143
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide
CID 130614550
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
CID 166414711
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
2-chloro-N-[(3,5-dimethylphenyl)methyl]acetamide
CID 12767964
2-(methylamino)-N-[(2-methylsulfonylphenyl)methyl]acetamide
CID 110470517
2-chloro-N-[(3-hydroxy-4-methylphenyl)methyl]acetamide
CID 166415827

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide (CID 13210266) is N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide is CS(=O)(=O)c1cc(Br)cc(CNC(=O)CCl)c1O.
What is the InChIKey of N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide?
The InChIKey is VICAMOHCZLJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c1-18(16,17)8-3-7(11)2-6(10(8)15)5-13-9(14)4-12/h2-3,15H,4-5H2,1H3,(H,13,14).
What are the key properties of N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide?
N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide has a molecular weight of 356.63 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide is sourced from PubChem (CID 13210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).