2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide

C14H11BrN2O2S — CID 61111211

IUPAC2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C14H11BrN2O2S/c1-2-10-4-3-5-12(8-10)17-20(18,19)14-9-11(15)6-7-13(14)16/h1,3-9,17H,16H2
InChIKeyBIHCMOQJTWZFMQ-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.81
Rot. Bonds3

About 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide

2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide (PubChem CID 61111211) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
PubChem CID61111211
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C14H11BrN2O2S/c1-2-10-4-3-5-12(8-10)17-20(18,19)14-9-11(15)6-7-13(14)16/h1,3-9,17H,16H2
InChIKeyBIHCMOQJTWZFMQ-UHFFFAOYSA-N
XLogP2.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Bromophenyl)-4-methylbenzene-1-sulfonamide
CID 182097
[(E)-2-(4-Bromophenyl)ethenylsulfonylamino]benzenesulfonamide
CID 42644851
2-[2-(4-Bromophenyl)ethylsulfonylamino]benzenesulfonamide
CID 57750969
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
CID 3842346
N-(4-bromo-3-methylphenyl)-2-nitrobenzenesulfonamide
CID 1087334
N-(4-bromo-3-methylphenyl)-4-fluorobenzenesulfonamide
CID 871316
N-(4-bromophenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 1190453
4-bromo-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 1380311
3-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3667625
3-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3759355
3-bromo-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5224253
N-(4-bromo-3-methylphenyl)-3-fluorobenzenesulfonamide
CID 8193183

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide (CID 61111211) is 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cc(Br)ccc2N)c1.
What is the InChIKey of 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
The InChIKey is BIHCMOQJTWZFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c1-2-10-4-3-5-12(8-10)17-20(18,19)14-9-11(15)6-7-13(14)16/h1,3-9,17H,16H2.
What are the key properties of 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide has a molecular weight of 351.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide is sourced from PubChem (CID 61111211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).