methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate

C10H14BrNO5S2 — CID 155100687

IUPACmethyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate
SMILESCCNS(=O)(=O)c1cc(CS(=O)(=O)OC)ccc1Br
InChIInChI=1S/C10H14BrNO5S2/c1-3-12-19(15,16)10-6-8(4-5-9(10)11)7-18(13,14)17-2/h4-6,12H,3,7H2,1-2H3
InChIKeyFCRZWGHBBXCFRM-UHFFFAOYSA-N
MW372.26 g/mol
LogP1.22
Rot. Bonds6

About methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate

methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate (PubChem CID 155100687) has the molecular formula C10H14BrNO5S2 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate
PubChem CID155100687
Molecular FormulaC10H14BrNO5S2
Molecular Weight372.26 g/mol
Exact Mass370.95
IUPAC Namemethyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate
SMILESCCNS(=O)(=O)c1cc(CS(=O)(=O)OC)ccc1Br
InChIInChI=1S/C10H14BrNO5S2/c1-3-12-19(15,16)10-6-8(4-5-9(10)11)7-18(13,14)17-2/h4-6,12H,3,7H2,1-2H3
InChIKeyFCRZWGHBBXCFRM-UHFFFAOYSA-N
XLogP1.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-3-(ethylsulfamoyl)phenyl]-N-propan-2-ylacetamide
CID 155100757
4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
CID 175695681
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
5-amino-2-bromo-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 65202378
2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
CID 106032753
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
5-amino-2-bromo-N-[2-(ethylsulfamoyl)ethyl]benzenesulfonamide
CID 106333529
4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide
CID 12890966
methyl 2-[(2,5-dibromophenyl)sulfonylamino]acetate
CID 43404988
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565

Frequently Asked Questions

What is the IUPAC name of methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate?
The IUPAC name of methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate (CID 155100687) is methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate.
What is the SMILES notation for methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate?
The canonical SMILES for methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate is CCNS(=O)(=O)c1cc(CS(=O)(=O)OC)ccc1Br.
What is the InChIKey of methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate?
The InChIKey is FCRZWGHBBXCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO5S2/c1-3-12-19(15,16)10-6-8(4-5-9(10)11)7-18(13,14)17-2/h4-6,12H,3,7H2,1-2H3.
What are the key properties of methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate?
methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate has a molecular weight of 372.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate is sourced from PubChem (CID 155100687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).