(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate

C12H15NO4S — CID 87314664

IUPAC(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
SMILESCC(=O)NC1c2ccccc2CC1OS(C)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-8(14)13-12-10-6-4-3-5-9(10)7-11(12)17-18(2,15)16/h3-6,11-12H,7H2,1-2H3,(H,13,14)
InChIKeyWUYIUUBTOZTYKU-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.76
Rot. Bonds3

About (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate

(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate (PubChem CID 87314664) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
PubChem CID87314664
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
SMILESCC(=O)NC1c2ccccc2CC1OS(C)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-8(14)13-12-10-6-4-3-5-9(10)7-11(12)17-18(2,15)16/h3-6,11-12H,7H2,1-2H3,(H,13,14)
InChIKeyWUYIUUBTOZTYKU-UHFFFAOYSA-N
XLogP0.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
CID 58286683
N-[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl]acetamide
CID 139750983
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetamide
CID 2753031
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150
(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 15611135
N-[(1R,2S)-2-(methoxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 134952452
N-[2-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 147490367
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684497
ethyl 2-(1-acetamido-2,3-dihydro-1H-inden-2-yl)-2-methylpropanoate
CID 132579997
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
CID 59408283
N-[(1R,2S)-2-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 139750970

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The IUPAC name of (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate (CID 87314664) is (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate.
What is the SMILES notation for (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The canonical SMILES for (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate is CC(=O)NC1c2ccccc2CC1OS(C)(=O)=O.
What is the InChIKey of (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The InChIKey is WUYIUUBTOZTYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(14)13-12-10-6-4-3-5-9(10)7-11(12)17-18(2,15)16/h3-6,11-12H,7H2,1-2H3,(H,13,14).
What are the key properties of (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate has a molecular weight of 269.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate is sourced from PubChem (CID 87314664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).