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

C13H16ClNO4S — CID 103493556

IUPACmethyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H16ClNO4S/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
InChIKeyKWASRPBAANIPDR-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.23
Rot. Bonds5

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

methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate (PubChem CID 103493556) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
PubChem CID103493556
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H16ClNO4S/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
InChIKeyKWASRPBAANIPDR-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.23
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-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493750
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 65031254
methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 103493569
N-(2-aminopropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 55230484
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-2-hydroxypropanamide
CID 107258346
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
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855
N-(2-phenylpropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 43001353
N-(4-chloropentyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106135464
N-(2-bromo-4-methylpentyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 107158218

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate (CID 103493556) is methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate is COC(=O)C(Cl)CNS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
The InChIKey is KWASRPBAANIPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/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-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate?
methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate has a molecular weight of 317.79 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate is sourced from PubChem (CID 103493556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).