3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide

C13H12Br2N2O2S — CID 115329072

IUPAC3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ccccc2Br)ccc1Br
InChIInChI=1S/C13H12Br2N2O2S/c14-11-4-2-1-3-9(11)8-17-20(18,19)10-5-6-12(15)13(16)7-10/h1-7,17H,8,16H2
InChIKeyRCZSIZMCLHSPBG-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.27
Rot. Bonds4

About 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide

3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide (PubChem CID 115329072) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
PubChem CID115329072
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Name3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ccccc2Br)ccc1Br
InChIInChI=1S/C13H12Br2N2O2S/c14-11-4-2-1-3-9(11)8-17-20(18,19)10-5-6-12(15)13(16)7-10/h1-7,17H,8,16H2
InChIKeyRCZSIZMCLHSPBG-UHFFFAOYSA-N
XLogP3.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.27
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

N-[(2-bromophenyl)methyl]naphthalene-2-sulfonamide
CID 3742341
3-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 3749257
3-amino-4-bromo-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 115328707
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
N-[(2-bromophenyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 61414020
N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide
CID 103828953
N-[(2-bromophenyl)methyl]-6-hydrazinylpyridine-3-sulfonamide
CID 61413876
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
N-[(2-bromophenyl)methyl]-4-propylbenzenesulfonamide
CID 3772752
3-amino-4-ethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 60904241

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide (CID 115329072) is 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2ccccc2Br)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide?
The InChIKey is RCZSIZMCLHSPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c14-11-4-2-1-3-9(11)8-17-20(18,19)10-5-6-12(15)13(16)7-10/h1-7,17H,8,16H2.
What are the key properties of 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide?
3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide has a molecular weight of 420.13 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 115329072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).