benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene

C17H20BrNO4S — CID 174490368

IUPACbenzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene
SMILESCc1ccccc1S(C)(=O)=O.O=C(CNBr)OCc1ccccc1
InChIInChI=1S/C9H10BrNO2.C8H10O2S/c10-11-6-9(12)13-7-8-4-2-1-3-5-8;1-7-5-3-4-6-8(7)11(2,9)10/h1-5,11H,6-7H2;3-6H,1-2H3
InChIKeyMZGAJWURMOYNNS-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.03
Rot. Bonds5

About benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene

benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene (PubChem CID 174490368) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Namebenzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene
PubChem CID174490368
Molecular FormulaC17H20BrNO4S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Namebenzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene
SMILESCc1ccccc1S(C)(=O)=O.O=C(CNBr)OCc1ccccc1
InChIInChI=1S/C9H10BrNO2.C8H10O2S/c10-11-6-9(12)13-7-8-4-2-1-3-5-8;1-7-5-3-4-6-8(7)11(2,9)10/h1-5,11H,6-7H2;3-6H,1-2H3
InChIKeyMZGAJWURMOYNNS-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
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CID 129047980
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate
CID 168865638
benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
CID 67248879
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene?
The IUPAC name of benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene (CID 174490368) is benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene.
What is the SMILES notation for benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene?
The canonical SMILES for benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene is Cc1ccccc1S(C)(=O)=O.O=C(CNBr)OCc1ccccc1.
What is the InChIKey of benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene?
The InChIKey is MZGAJWURMOYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2.C8H10O2S/c10-11-6-9(12)13-7-8-4-2-1-3-5-8;1-7-5-3-4-6-8(7)11(2,9)10/h1-5,11H,6-7H2;3-6H,1-2H3.
What are the key properties of benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene?
benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene has a molecular weight of 414.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene is sourced from PubChem (CID 174490368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).