N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide

C13H16BrNO3S — CID 114983105

IUPACN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NC1c2ccccc2CC1Br)S(C)(=O)=O
InChIInChI=1S/C13H16BrNO3S/c1-8(19(2,17)18)13(16)15-12-10-6-4-3-5-9(10)7-11(12)14/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)
InChIKeyBWYCIBXWLDMQCY-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.60
Rot. Bonds3

About N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide (PubChem CID 114983105) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
PubChem CID114983105
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NC1c2ccccc2CC1Br)S(C)(=O)=O
InChIInChI=1S/C13H16BrNO3S/c1-8(19(2,17)18)13(16)15-12-10-6-4-3-5-9(10)7-11(12)14/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)
InChIKeyBWYCIBXWLDMQCY-UHFFFAOYSA-N
XLogP1.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-methylpentanamide
CID 114312813
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
CID 114312848
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 16720820
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)furan-2-carboxamide
CID 114312884
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-methyloxolane-3-carboxamide
CID 114823296
5-bromo-N-(2-bromo-2,3-dihydro-1H-inden-1-yl)furan-2-carboxamide
CID 114312742
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-cyclohexylacetamide
CID 114312904
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide
CID 114312900
N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]benzamide
CID 110903499
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide
CID 114312888

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide (CID 114983105) is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide is CC(C(=O)NC1c2ccccc2CC1Br)S(C)(=O)=O.
What is the InChIKey of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide?
The InChIKey is BWYCIBXWLDMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-8(19(2,17)18)13(16)15-12-10-6-4-3-5-9(10)7-11(12)14/h3-6,8,11-12H,7H2,1-2H3,(H,15,16).
What are the key properties of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide?
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide has a molecular weight of 346.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 114983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).