3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide

C14H15BrN2O2S — CID 61105920

IUPAC3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Br)cc1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C14H15BrN2O2S/c1-17(10-11-5-7-12(15)8-6-11)20(18,19)14-4-2-3-13(16)9-14/h2-9H,10,16H2,1H3
InChIKeyHBTXJZRIPKZIQY-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.85
Rot. Bonds4

About 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide

3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 61105920) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID61105920
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Br)cc1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C14H15BrN2O2S/c1-17(10-11-5-7-12(15)8-6-11)20(18,19)14-4-2-3-13(16)9-14/h2-9H,10,16H2,1H3
InChIKeyHBTXJZRIPKZIQY-UHFFFAOYSA-N
XLogP2.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
CID 2551092
5-amino-N-[(4-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61106294
4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
2-amino-5-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105733
3-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526090
3-amino-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105167
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 37497105
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766
N-[(4-bromophenyl)methyl]-2-hydrazinyl-N-methylpyridine-4-sulfonamide
CID 61415701
3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
CID 30288352
3-amino-N-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 43587419

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide (CID 61105920) is 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ccc(Br)cc1)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is HBTXJZRIPKZIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-17(10-11-5-7-12(15)8-6-11)20(18,19)14-4-2-3-13(16)9-14/h2-9H,10,16H2,1H3.
What are the key properties of 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide?
3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 355.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 61105920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).