1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide

C13H21BrN2O2S — CID 83085394

IUPAC1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
SMILESCCN(CC)Cc1ccc(CNS(=O)(=O)CBr)cc1
InChIInChI=1S/C13H21BrN2O2S/c1-3-16(4-2)10-13-7-5-12(6-8-13)9-15-19(17,18)11-14/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyYKUHIGRROWLEKT-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.30
Rot. Bonds8

About 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide

1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide (PubChem CID 83085394) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
PubChem CID83085394
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
SMILESCCN(CC)Cc1ccc(CNS(=O)(=O)CBr)cc1
InChIInChI=1S/C13H21BrN2O2S/c1-3-16(4-2)10-13-7-5-12(6-8-13)9-15-19(17,18)11-14/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyYKUHIGRROWLEKT-UHFFFAOYSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.30
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-benzyl-1-bromomethanesulfonamide
CID 75373678
4-[(bromomethylsulfonylamino)methyl]benzenesulfonamide
CID 83092326
N-[[4-(diethylaminomethyl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26541394
3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide
CID 113385133
1-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanesulfonamide
CID 83084853
N-[[4-(diethylaminomethyl)phenyl]methyl]prop-2-yn-1-amine
CID 60697149
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 8948215
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 61259556
N-[[4-[(cyclopentylmethylamino)methyl]phenyl]methyl]-N-ethylethanamine
CID 62070861
N-[[4-(diethylaminomethyl)phenyl]methyl]heptan-4-amine
CID 28550265
N-[2-[[4-(diethylaminomethyl)phenyl]methylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31610326
1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
CID 63665544

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide (CID 83085394) is 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide is CCN(CC)Cc1ccc(CNS(=O)(=O)CBr)cc1.
What is the InChIKey of 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is YKUHIGRROWLEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-3-16(4-2)10-13-7-5-12(6-8-13)9-15-19(17,18)11-14/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 83085394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).