5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide

C13H13BrN2O2S2 — CID 79904670

IUPAC5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide
SMILESCc1c(Sc2ccccc2Br)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H13BrN2O2S2/c1-8-12(19-11-5-3-2-4-10(11)14)6-9(15)7-13(8)20(16,17)18/h2-7H,15H2,1H3,(H2,16,17,18)
InChIKeySETPYUNWZIAOQA-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.14
Rot. Bonds3

About 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide

5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide (PubChem CID 79904670) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide
PubChem CID79904670
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide
SMILESCc1c(Sc2ccccc2Br)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H13BrN2O2S2/c1-8-12(19-11-5-3-2-4-10(11)14)6-9(15)7-13(8)20(16,17)18/h2-7H,15H2,1H3,(H2,16,17,18)
InChIKeySETPYUNWZIAOQA-UHFFFAOYSA-N
XLogP3.14
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-(3-bromo-benzenesulfonyl)-benzonitrile
CID 483456
2-Amino-6-(2-bromo-benzenesulfonyl)-benzonitrile
CID 483455
2-Amino-6-(4-bromophenyl)sulfonyl-benzonitrile
CID 483457
6-Amino-2-[(2-bromophenyl)sulfinyl]benzenecarbonitrile
CID 486336
5-amino-N-(4-bromophenyl)-2-methylbenzene-1-sulfonamide
CID 3388855
4-bromo-N-(4-methylphenyl)benzenesulfonamide
CID 221872
2-bromo-4,6-difluoro-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17544605
2-bromo-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 47203934
2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4,6-difluorobenzenesulfonamide
CID 4785544
2-bromo-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 8501262
2-bromo-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 8523268
2-bromo-4,6-difluoro-N-(2-methyl-5-methylsulfonylphenyl)benzenesulfonamide
CID 26267572

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide (CID 79904670) is 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide is Cc1c(Sc2ccccc2Br)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide?
The InChIKey is SETPYUNWZIAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c1-8-12(19-11-5-3-2-4-10(11)14)6-9(15)7-13(8)20(16,17)18/h2-7H,15H2,1H3,(H2,16,17,18).
What are the key properties of 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide?
5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide has a molecular weight of 373.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 79904670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).