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

C14H18BrNO3S — CID 114297933

IUPACN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)NC1c2ccccc2CC1Br
InChIInChI=1S/C14H18BrNO3S/c15-13-8-10-4-1-2-6-12(10)14(13)16-20(17,18)9-11-5-3-7-19-11/h1-2,4,6,11,13-14,16H,3,5,7-9H2
InChIKeyBYOKLLFEHRBYSJ-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.15
Rot. Bonds4

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

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 114297933) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide
PubChem CID114297933
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)NC1c2ccccc2CC1Br
InChIInChI=1S/C14H18BrNO3S/c15-13-8-10-4-1-2-6-12(10)14(13)16-20(17,18)9-11-5-3-7-19-11/h1-2,4,6,11,13-14,16H,3,5,7-9H2
InChIKeyBYOKLLFEHRBYSJ-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.15
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-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 113271470
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(oxolan-2-yl)propanamide
CID 103816964
(2R)-2-(oxolan-2-ylmethylsulfonylamino)-2-phenylacetic acid
CID 63247069
N-(1-hydroxy-3-phenylpropan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 63261000
2-(oxolan-2-ylmethylsulfonylamino)benzenesulfonyl fluoride
CID 116814305
2-chloro-N-(oxan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 65024858
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(oxolan-2-yl)methanesulfonamide;hydrochloride
CID 120721977
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(oxan-2-yl)propanamide
CID 63952367
N-[2-(methylaminomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 63247176
N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 114298048
N-(azepan-4-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 107172917
N-(3-cyanophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247332

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide (CID 114297933) is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide is O=S(=O)(CC1CCCO1)NC1c2ccccc2CC1Br.
What is the InChIKey of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is BYOKLLFEHRBYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c15-13-8-10-4-1-2-6-12(10)14(13)16-20(17,18)9-11-5-3-7-19-11/h1-2,4,6,11,13-14,16H,3,5,7-9H2.
What are the key properties of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide?
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 360.27 g/mol, XLogP of 2.15, 4 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)-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 114297933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).