N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide

C12H18BrNO3S — CID 80673066

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H18BrNO3S/c1-14(8-12(13)9-17-2)18(15,16)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyHQRWKRDLPMIGKS-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.86
Rot. Bonds7

About N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide

N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide (PubChem CID 80673066) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide
PubChem CID80673066
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H18BrNO3S/c1-14(8-12(13)9-17-2)18(15,16)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyHQRWKRDLPMIGKS-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
N-(2-bromo-3-methoxypropyl)-N,3-dimethylbutane-1-sulfonamide
CID 80673815
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
CID 80673178
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide
CID 54999330
N-(2-aminoethyl)-N-methyl-1-phenylmethanesulfonamide
CID 61351029
N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide
CID 104710609
(2R)-N-benzyl-2-bromo-3-methoxy-N-[(1R)-1-phenylethyl]propan-1-amine
CID 101466820
2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 80690277
N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide
CID 80672046
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
CID 61116214

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide (CID 80673066) is N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide is COCC(Br)CN(C)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide?
The InChIKey is HQRWKRDLPMIGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-14(8-12(13)9-17-2)18(15,16)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 80673066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).