4-amino-N-benzyl-3-bromobenzenesulfonamide

C13H13BrN2O2S — CID 62058559

IUPAC4-amino-N-benzyl-3-bromobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2ccccc2)cc1Br
InChIInChI=1S/C13H13BrN2O2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyWSTTZKUMEAQEIP-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.51
Rot. Bonds4

About 4-amino-N-benzyl-3-bromobenzenesulfonamide

4-amino-N-benzyl-3-bromobenzenesulfonamide (PubChem CID 62058559) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-amino-N-benzyl-3-bromobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-benzyl-3-bromobenzenesulfonamide
PubChem CID62058559
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-amino-N-benzyl-3-bromobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2ccccc2)cc1Br
InChIInChI=1S/C13H13BrN2O2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyWSTTZKUMEAQEIP-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
3-amino-4-bromo-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 115328707
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 115329072
4-amino-3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246067
5-(benzylsulfamoyl)-2-bromo-N-phenylbenzamide
CID 1101750
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
2-N,7-N-dibenzyl-9H-fluorene-2,7-disulfonamide
CID 1102995
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-3-bromobenzenesulfonamide?
The IUPAC name of 4-amino-N-benzyl-3-bromobenzenesulfonamide (CID 62058559) is 4-amino-N-benzyl-3-bromobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-benzyl-3-bromobenzenesulfonamide?
The canonical SMILES for 4-amino-N-benzyl-3-bromobenzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1Br.
What is the InChIKey of 4-amino-N-benzyl-3-bromobenzenesulfonamide?
The InChIKey is WSTTZKUMEAQEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2.
What are the key properties of 4-amino-N-benzyl-3-bromobenzenesulfonamide?
4-amino-N-benzyl-3-bromobenzenesulfonamide has a molecular weight of 341.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-3-bromobenzenesulfonamide is sourced from PubChem (CID 62058559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).