methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate

C13H16BrNO4S — CID 103493750

IUPACmethyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H16BrNO4S/c1-19-13(16)12(14)8-15-20(17,18)11-6-5-9-3-2-4-10(9)7-11/h5-7,12,15H,2-4,8H2,1H3
InChIKeyOAWWVZFAMVAGNY-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate

methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate (PubChem CID 103493750) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
PubChem CID103493750
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Namemethyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H16BrNO4S/c1-19-13(16)12(14)8-15-20(17,18)11-6-5-9-3-2-4-10(9)7-11/h5-7,12,15H,2-4,8H2,1H3
InChIKeyOAWWVZFAMVAGNY-UHFFFAOYSA-N
XLogP1.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.39
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-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493556
N-(2-aminopropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 55230484
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 65031254
3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-2-hydroxypropanamide
CID 107258346
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
N-(2-bromo-4-methylpentyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 107158218
methyl (2R)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 113257635
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412
methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 103493751
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855
N-(2-phenylpropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 43001353
N-[2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)ethyl]acetamide
CID 26943012

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate (CID 103493750) is methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate is COC(=O)C(Br)CNS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
The InChIKey is OAWWVZFAMVAGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-19-13(16)12(14)8-15-20(17,18)11-6-5-9-3-2-4-10(9)7-11/h5-7,12,15H,2-4,8H2,1H3.
What are the key properties of methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate has a molecular weight of 362.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate is sourced from PubChem (CID 103493750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).