ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate

C11H15BrN2O4S — CID 114466749

IUPACethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CBr)c1ccccc1
InChIInChI=1S/C11H15BrN2O4S/c1-2-18-11(15)14-19(16,17)13-10(8-12)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,14,15)
InChIKeyXLXKTUPYYKOHEX-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.70
Rot. Bonds6

About ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate

ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate (PubChem CID 114466749) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate
PubChem CID114466749
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Nameethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CBr)c1ccccc1
InChIInChI=1S/C11H15BrN2O4S/c1-2-18-11(15)14-19(16,17)13-10(8-12)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,14,15)
InChIKeyXLXKTUPYYKOHEX-UHFFFAOYSA-N
XLogP1.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[(1R)-2-hydroxy-1-phenylethyl]sulfamoyl]carbamate
CID 107863586
ethyl N-(1-bromopropan-2-ylsulfamoyl)carbamate
CID 114466677
ethyl N-[(2-hydroxy-2-phenylethyl)sulfamoyl]carbamate
CID 114464098
propan-2-yl N-[[(1S)-2-hydroxy-1-phenylethyl]sulfamoyl]carbamate
CID 107863552
ethyl N-[1-(4-aminophenyl)ethylsulfamoyl]carbamate
CID 114461541
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
methyl 2-(methoxycarbonylsulfamoylamino)-2-phenylacetate
CID 114465514
ethyl N-(phenacylsulfamoyl)carbamate
CID 114463715
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate (CID 114466749) is ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)NC(CBr)c1ccccc1.
What is the InChIKey of ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate?
The InChIKey is XLXKTUPYYKOHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-2-18-11(15)14-19(16,17)13-10(8-12)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,14,15).
What are the key properties of ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate?
ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate has a molecular weight of 351.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate is sourced from PubChem (CID 114466749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).