N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide

C9H13BrN2O4S2 — CID 79768205

IUPACN-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C9H13BrN2O4S2/c1-17(13,14)4-5-18(15,16)12-7-2-3-8(10)9(11)6-7/h2-3,6,12H,4-5,11H2,1H3
InChIKeyZONLHAFCCGMJCO-UHFFFAOYSA-N
MW357.25 g/mol
LogP0.82
Rot. Bonds5

About N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide

N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide (PubChem CID 79768205) has the molecular formula C9H13BrN2O4S2 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
PubChem CID79768205
Molecular FormulaC9H13BrN2O4S2
Molecular Weight357.25 g/mol
Exact Mass355.95
IUPAC NameN-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C9H13BrN2O4S2/c1-17(13,14)4-5-18(15,16)12-7-2-3-8(10)9(11)6-7/h2-3,6,12H,4-5,11H2,1H3
InChIKeyZONLHAFCCGMJCO-UHFFFAOYSA-N
XLogP0.82
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-bromophenyl)-2-methoxyethanesulfonamide
CID 79768293
3-(2-methylsulfonylethylsulfonylamino)benzenesulfonamide
CID 63243241
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
N-(3-hydroxy-4-methylphenyl)-2-methylsulfonylethanesulfonamide
CID 64794415
N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 63245426
N-(3-amino-4-bromophenyl)-1-cyclohexylmethanesulfonamide
CID 79767508
N-(4-bromo-3-methylphenyl)-2-chloroethanesulfonamide
CID 103609332
4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine
CID 114814198
N-(2,3-dihydro-1H-indol-5-yl)-2-methylsulfonylethanesulfonamide
CID 63242833
N-(4-bromo-3-methylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94717956
N-(3-amino-4-ethylphenyl)-2-methoxyethanesulfonamide
CID 55009496
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide (CID 79768205) is N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(Br)c(N)c1.
What is the InChIKey of N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is ZONLHAFCCGMJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O4S2/c1-17(13,14)4-5-18(15,16)12-7-2-3-8(10)9(11)6-7/h2-3,6,12H,4-5,11H2,1H3.
What are the key properties of N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide?
N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 357.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 79768205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).