2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C17H22BrN3O2S — CID 113226086

IUPAC2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C17H22BrN3O2S/c1-20(2)10-11-21(13-14-6-4-3-5-7-14)24(22,23)17-9-8-15(18)12-16(17)19/h3-9,12H,10-11,13,19H2,1-2H3
InChIKeyQHMGMUSNLIWNOF-UHFFFAOYSA-N
MW412.35 g/mol
LogP2.78
Rot. Bonds7

About 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide

2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 113226086) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID113226086
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Name2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C17H22BrN3O2S/c1-20(2)10-11-21(13-14-6-4-3-5-7-14)24(22,23)17-9-8-15(18)12-16(17)19/h3-9,12H,10-11,13,19H2,1-2H3
InChIKeyQHMGMUSNLIWNOF-UHFFFAOYSA-N
XLogP2.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
2-amino-4-bromo-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61138879
N-(2-aminoethyl)-N-benzyl-5-bromo-2-methoxybenzenesulfonamide;hydrochloride
CID 120584229
3-amino-4-[benzyl(2-hydroxyethyl)sulfamoyl]benzamide
CID 113265345
2-amino-4-bromo-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43258905
2-amino-4-bromo-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257152
2-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61444697
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
2-amino-N-benzyl-4-methoxy-N-methylbenzenesulfonamide
CID 29278456
2-amino-N-[(4-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61107779
2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 63402277
N-benzyl-2-bromo-N-(2-bromoethyl)benzenesulfonamide
CID 80676433

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 113226086) is 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is QHMGMUSNLIWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-20(2)10-11-21(13-14-6-4-3-5-7-14)24(22,23)17-9-8-15(18)12-16(17)19/h3-9,12H,10-11,13,19H2,1-2H3.
What are the key properties of 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 412.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 113226086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).