methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate

C10H12BrNO4S — CID 83083614

IUPACmethyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C10H12BrNO4S/c1-7-3-4-9(12-17(14,15)6-11)8(5-7)10(13)16-2/h3-5,12H,6H2,1-2H3
InChIKeyZRHTYVADXOHIAI-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate

methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate (PubChem CID 83083614) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
PubChem CID83083614
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namemethyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C10H12BrNO4S/c1-7-3-4-9(12-17(14,15)6-11)8(5-7)10(13)16-2/h3-5,12H,6H2,1-2H3
InChIKeyZRHTYVADXOHIAI-UHFFFAOYSA-N
XLogP1.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
CID 83085221
methyl 2-(dimethylsulfamoylamino)-5-methylbenzoate
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1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide
CID 83085433
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
CID 114811459
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145
methyl 5-methyl-2-(oxan-4-ylsulfonylamino)benzoate
CID 62047918
methyl 2-[[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylamino]-5-methylbenzoate
CID 47063153
methyl 2-bromo-5-methylbenzoate
CID 15110996
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate (CID 83083614) is methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate is COC(=O)c1cc(C)ccc1NS(=O)(=O)CBr.
What is the InChIKey of methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate?
The InChIKey is ZRHTYVADXOHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-7-3-4-9(12-17(14,15)6-11)8(5-7)10(13)16-2/h3-5,12H,6H2,1-2H3.
What are the key properties of methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate?
methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate has a molecular weight of 322.18 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate is sourced from PubChem (CID 83083614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).